Diff of the two buildlogs:

--
--- b1/build.log	2024-12-05 10:55:43.857918721 +0000
+++ b2/build.log	2024-12-05 12:48:25.527563732 +0000
@@ -1,6 +1,6 @@
 I: pbuilder: network access will be disabled during build
-I: Current time: Wed Dec  4 21:37:30 -12 2024
-I: pbuilder-time-stamp: 1733391450
+I: Current time: Fri Dec  6 00:57:06 +14 2024
+I: pbuilder-time-stamp: 1733396226
 I: Building the build Environment
 I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz]
 I: copying local configuration
@@ -39,52 +39,84 @@
 dpkg-source: info: applying add-support-for-loong64.patch
 I: Not using root during the build.
 I: Installing the build-deps
-I: user script /srv/workspace/pbuilder/267062/tmp/hooks/D02_print_environment starting
+I: user script /srv/workspace/pbuilder/1405480/tmp/hooks/D01_modify_environment starting
+debug: Running on codethink04-arm64.
+I: Changing host+domainname to test build reproducibility
+I: Adding a custom variable just for the fun of it...
+I: Changing /bin/sh to bash
+'/bin/sh' -> '/bin/bash'
+lrwxrwxrwx 1 root root 9 Dec  5 10:57 /bin/sh -> /bin/bash
+I: Setting pbuilder2's login shell to /bin/bash
+I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other
+I: user script /srv/workspace/pbuilder/1405480/tmp/hooks/D01_modify_environment finished
+I: user script /srv/workspace/pbuilder/1405480/tmp/hooks/D02_print_environment starting
 I: set
-  BUILDDIR='/build/reproducible-path'
-  BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other'
-  BUILDUSERNAME='pbuilder1'
-  BUILD_ARCH='arm64'
-  DEBIAN_FRONTEND='noninteractive'
+  BASH=/bin/sh
+  BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath
+  BASH_ALIASES=()
+  BASH_ARGC=()
+  BASH_ARGV=()
+  BASH_CMDS=()
+  BASH_LINENO=([0]="12" [1]="0")
+  BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:.
+  BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment")
+  BASH_VERSINFO=([0]="5" [1]="2" [2]="32" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu")
+  BASH_VERSION='5.2.32(1)-release'
+  BUILDDIR=/build/reproducible-path
+  BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other'
+  BUILDUSERNAME=pbuilder2
+  BUILD_ARCH=arm64
+  DEBIAN_FRONTEND=noninteractive
   DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 '
-  DISTRIBUTION='trixie'
-  HOME='/root'
-  HOST_ARCH='arm64'
+  DIRSTACK=()
+  DISTRIBUTION=trixie
+  EUID=0
+  FUNCNAME=([0]="Echo" [1]="main")
+  GROUPS=()
+  HOME=/root
+  HOSTNAME=i-capture-the-hostname
+  HOSTTYPE=aarch64
+  HOST_ARCH=arm64
   IFS=' 	
   '
-  INVOCATION_ID='00bb1ae38933476f8c3f00b66b970e74'
-  LANG='C'
-  LANGUAGE='en_US:en'
-  LC_ALL='C'
-  MAIL='/var/mail/root'
-  OPTIND='1'
-  PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games'
-  PBCURRENTCOMMANDLINEOPERATION='build'
-  PBUILDER_OPERATION='build'
-  PBUILDER_PKGDATADIR='/usr/share/pbuilder'
-  PBUILDER_PKGLIBDIR='/usr/lib/pbuilder'
-  PBUILDER_SYSCONFDIR='/etc'
-  PPID='267062'
-  PS1='# '
-  PS2='> '
+  INVOCATION_ID=33b9ec9537ad4091a7b8f1c11b65b840
+  LANG=C
+  LANGUAGE=nl_BE:nl
+  LC_ALL=C
+  MACHTYPE=aarch64-unknown-linux-gnu
+  MAIL=/var/mail/root
+  OPTERR=1
+  OPTIND=1
+  OSTYPE=linux-gnu
+  PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path
+  PBCURRENTCOMMANDLINEOPERATION=build
+  PBUILDER_OPERATION=build
+  PBUILDER_PKGDATADIR=/usr/share/pbuilder
+  PBUILDER_PKGLIBDIR=/usr/lib/pbuilder
+  PBUILDER_SYSCONFDIR=/etc
+  PIPESTATUS=([0]="0")
+  POSIXLY_CORRECT=y
+  PPID=1405480
   PS4='+ '
-  PWD='/'
-  SHELL='/bin/bash'
-  SHLVL='2'
-  SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.an8CMR32/pbuilderrc_5nwd --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.an8CMR32/b1 --logfile b1/build.log gromacs_2024.4-1.dsc'
-  SUDO_GID='109'
-  SUDO_UID='104'
-  SUDO_USER='jenkins'
-  TERM='unknown'
-  TZ='/usr/share/zoneinfo/Etc/GMT+12'
-  USER='root'
-  _='/usr/bin/systemd-run'
-  http_proxy='http://192.168.101.4:3128'
+  PWD=/
+  SHELL=/bin/bash
+  SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix
+  SHLVL=3
+  SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.an8CMR32/pbuilderrc_hvTc --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.an8CMR32/b2 --logfile b2/build.log gromacs_2024.4-1.dsc'
+  SUDO_GID=109
+  SUDO_UID=104
+  SUDO_USER=jenkins
+  TERM=unknown
+  TZ=/usr/share/zoneinfo/Etc/GMT-14
+  UID=0
+  USER=root
+  _='I: set'
+  http_proxy=http://192.168.101.4:3128
 I: uname -a
-  Linux codethink02-arm64 6.1.0-28-cloud-arm64 #1 SMP Debian 6.1.119-1 (2024-11-22) aarch64 GNU/Linux
+  Linux i-capture-the-hostname 6.1.0-28-cloud-arm64 #1 SMP Debian 6.1.119-1 (2024-11-22) aarch64 GNU/Linux
 I: ls -l /bin
   lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin
-I: user script /srv/workspace/pbuilder/267062/tmp/hooks/D02_print_environment finished
+I: user script /srv/workspace/pbuilder/1405480/tmp/hooks/D02_print_environment finished
  -> Attempting to satisfy build-dependencies
  -> Creating pbuilder-satisfydepends-dummy package
 Package: pbuilder-satisfydepends-dummy
@@ -567,7 +599,7 @@
 Get: 363 http://deb.debian.org/debian trixie/main arm64 texlive-latex-recommended all 2024.20241115-1 [8757 kB]
 Get: 364 http://deb.debian.org/debian trixie/main arm64 texlive-pictures all 2024.20241115-1 [17.0 MB]
 Get: 365 http://deb.debian.org/debian trixie/main arm64 texlive-latex-extra all 2024.20241115-1 [24.6 MB]
-Fetched 440 MB in 2s (186 MB/s)
+Fetched 440 MB in 5s (84.5 MB/s)
 debconf: delaying package configuration, since apt-utils is not installed
 Selecting previously unselected package poppler-data.
 (Reading database ... 
(Reading database ... 5%
(Reading database ... 10%
(Reading database ... 15%
(Reading database ... 20%
(Reading database ... 25%
(Reading database ... 30%
(Reading database ... 35%
(Reading database ... 40%
(Reading database ... 45%
(Reading database ... 50%
(Reading database ... 55%
(Reading database ... 60%
(Reading database ... 65%
(Reading database ... 70%
(Reading database ... 75%
(Reading database ... 80%
(Reading database ... 85%
(Reading database ... 90%
(Reading database ... 95%
(Reading database ... 100%
(Reading database ... 20087 files and directories currently installed.)
@@ -1746,8 +1778,8 @@
 Setting up tzdata (2024b-4) ...
 
 Current default time zone: 'Etc/UTC'
-Local time is now:      Thu Dec  5 09:38:50 UTC 2024.
-Universal Time is now:  Thu Dec  5 09:38:50 UTC 2024.
+Local time is now:      Thu Dec  5 10:59:18 UTC 2024.
+Universal Time is now:  Thu Dec  5 10:59:18 UTC 2024.
 Run 'dpkg-reconfigure tzdata' if you wish to change it.
 
 Setting up libfontenc1:arm64 (1:1.1.8-1+b1) ...
@@ -2250,7 +2282,11 @@
 Building tag database...
  -> Finished parsing the build-deps
 I: Building the package
-I: Running cd /build/reproducible-path/gromacs-2024.4/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S  > ../gromacs_2024.4-1_source.changes
+I: user script /srv/workspace/pbuilder/1405480/tmp/hooks/A99_set_merged_usr starting
+Not re-configuring usrmerge for trixie
+I: user script /srv/workspace/pbuilder/1405480/tmp/hooks/A99_set_merged_usr finished
+hostname: Name or service not known
+I: Running cd /build/reproducible-path/gromacs-2024.4/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S  > ../gromacs_2024.4-1_source.changes
 dpkg-buildpackage: info: source package gromacs
 dpkg-buildpackage: info: source version 2024.4-1
 dpkg-buildpackage: info: source distribution unstable
@@ -2474,8 +2510,8 @@
 -- Performing Test COMPILER_HAS_DEPRECATED_ATTR
 -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success
 -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments
--- Configuring done (28.0s)
--- Generating done (0.7s)
+-- Configuring done (73.7s)
+-- Generating done (2.2s)
 -- Build files have been written to: /build/reproducible-path/gromacs-2024.4/build/basic
 (mkdir -p build/basic-dp; cd build/basic-dp; cmake \
 /build/reproducible-path/gromacs-2024.4 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.4-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_MPI=OFF -DGMX_DOUBLE=ON)
@@ -2693,8 +2729,8 @@
 -- Performing Test COMPILER_HAS_DEPRECATED_ATTR
 -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success
 -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments
--- Configuring done (28.9s)
--- Generating done (0.7s)
+-- Configuring done (61.8s)
+-- Generating done (1.8s)
 -- Build files have been written to: /build/reproducible-path/gromacs-2024.4/build/basic-dp
 (mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \
 /build/reproducible-path/gromacs-2024.4 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.4-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec"  -DGMXAPI=ON -DGMX_PYTHON_PACKAGE=ON)
@@ -2918,8 +2954,8 @@
 -- Python site-packages directory is /usr/lib/python./site-packages
 -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot
 -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments
--- Configuring done (30.7s)
--- Generating done (0.8s)
+-- Configuring done (74.2s)
+-- Generating done (2.4s)
 -- Build files have been written to: /build/reproducible-path/gromacs-2024.4/build/mpi
 (mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \
 /build/reproducible-path/gromacs-2024.4 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.4-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMX_DOUBLE=ON)
@@ -3141,8 +3177,8 @@
 -- Performing Test COMPILER_HAS_DEPRECATED_ATTR
 -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success
 -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments
--- Configuring done (31.6s)
--- Generating done (0.8s)
+-- Configuring done (73.0s)
+-- Generating done (2.5s)
 -- Build files have been written to: /build/reproducible-path/gromacs-2024.4/build/mpi-dp
 touch configure-stamp
 dh_testdir
@@ -3153,160 +3189,161 @@
 /usr/bin/make  -f CMakeFiles/Makefile2 all
 make[2]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 /usr/bin/make  -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend
-/usr/bin/make  -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend
-/usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend
-/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend
-/usr/bin/make  -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend
+/usr/bin/make  -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color="
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+/usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend
-/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color="
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+/usr/bin/make  -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color="
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend
-/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/parser.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/lmfit/lmmin.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/tmpi_malloc.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwt.c
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractoption.cpp
 /usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/atomic.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/coder.c
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/mdrun.cpp
-/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/gmx.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/eigensolver.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/nonbonded_bench.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/atomic.cpp
+/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color="
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwt.c
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/legacymodules.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/barrier.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/p2p_send_recv.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/coder.c
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/basicoptions.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/bcast.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/p2p_wait.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/gmx_arpack.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[  1%] Built target energyanalysis
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/sparsematrix.cpp
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[  1%] Built target lmfit_objlib
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/p2p_send_recv.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/bcast.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffmem.c
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/behaviorcollection.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/p2p_wait.cpp
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[  1%] Built target mdrun_objlib
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffmem.c
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/merge_sort.c
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/gmx_arpack.cpp
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[  3%] Built target gmx_objlib
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/type.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/widemuldiv.c
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/scan.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/numa_malloc.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/once.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/sparsematrix.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+[  1%] Built target lmfit_objlib
+/usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+/usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/energyterm.cpp
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/mdrun.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/basicoptions.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/behaviorcollection.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoption.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoptionmanager.cpp
-[  7%] Built target thread_mpi
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+[  1%] Built target energyanalysis
+/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/options.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color="
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/gmx.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+[  5%] Built target thread_mpi
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/legacymodules.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/nonbonded_bench.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsassigner.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsection.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsvisitor.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/timeunitmanager.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+[  7%] Built target gmx_objlib
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/treesupport.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar_neuralnetworkcompute.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvaratoms.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+[  7%] Built target mdrun_objlib
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_abf.cpp
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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[  7%] Built target scanner
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram.cpp
 [  7%] Built target linearalgebra
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@@ -3315,36 +3352,30 @@
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsvisitor.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/timeunitmanager.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/treesupport.cpp
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+[  7%] Built target scanner
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_meta.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+[  9%] Built target tng_io_obj
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[  9%] Built target options
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_restraint.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_combination.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_coordnums.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 11%] Built target tng_io_obj
+[ 11%] Built target options
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_coordnums.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_protein.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_volmaps.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvargrid.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/resourcedivision.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/energydata.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+[ 13%] Built target taskassignment
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/expandedensembleelement.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/forceelement.cpp
@@ -3395,13 +3435,11 @@
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/modularsimulator.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/mttk.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/nosehooverchains.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/taskassignment.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/propagator.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 [ 16%] Built target colvars_objlib
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/propagator.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/usergpuids.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/pullelement.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/referencetemperaturemanager.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/signallers.cpp
@@ -3409,8 +3447,6 @@
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/statepropagatordata.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/topologyholder.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/trajectoryelement.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 16%] Built target taskassignment
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 [ 18%] Built target modularsimulator
@@ -3455,11 +3491,11 @@
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/init.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/inmemoryserializer.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/int64_to_int.cpp
-cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetree.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreemdpwriter.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreeserializer.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreetransform.cpp
+cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/logger.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/loggerbuilder.cpp
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@@ -4230,59 +4266,59 @@
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+cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/context.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/md.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/molecules.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/gmxcalculatorcpu.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdmodule.cpp
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx  ../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/integrator.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdsignals.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 [ 92%] Built target gmx
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/version.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particlesequencer.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particletype.cpp
 [ 94%] Built target template
-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particletype.cpp
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@@ -4304,18 +4340,18 @@
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwlzh.c
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/dict.c
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/fixpoint.c
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffman.c
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[  0%] Built target gmx_objlib
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractsection.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/barrier.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[  0%] Built target lmfit_objlib
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/basicoptions.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwt.c
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[  0%] Built target energyanalysis
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/behaviorcollection.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/bcast.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/coder.c
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoption.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoptionmanager.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/collective.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/dict.c
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/fixpoint.c
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[  0%] Built target gmx_objlib
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/nonbonded_bench.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/gmx_arpack.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffmem.c
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/sparsematrix.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/options.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/profile.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffman.c
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/comm.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/reduce.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffmem.c
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[  0%] Built target lmfit_objlib
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/lz77.c
+[  0%] Built target mdrun_objlib
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/reduce.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar_neuralnetworkcompute.cpp
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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-[  0%] Built target energyanalysis
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/warnmalloc.c
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/widemuldiv.c
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/tng_io.c
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoption.cpp
-[  0%] Built target mdrun_objlib
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoptionmanager.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/options.cpp
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[  3%] Built target thread_mpi
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsection.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsvisitor.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar_neuralnetworkcompute.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/timeunitmanager.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/treesupport.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/vals16.c
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/warnmalloc.c
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/widemuldiv.c
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/xtc2.c
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvaratoms.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/xtc3.c
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_abf.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_alb.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[  3%] Built target thread_mpi
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[  3%] Built target scanner
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram_reweight_amd.cpp
 [  3%] Built target linearalgebra
 /usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color="
-[  3%] Built target scanner
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram_reweight_amd.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/output.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/tng_io.c
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/md5.c
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_meta.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull_rotation.cpp
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[  5%] Built target tng_io_obj
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_apath.cpp
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[  7%] Built target options
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull_rotation.cpp
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[  5%] Built target options
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@@ -4523,10 +4557,12 @@
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 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_rotations.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvardeps.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvardeps.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarmodule.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[  7%] Built target tng_io_obj
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp
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@@ -4538,11 +4574,11 @@
 /usr/bin/make  -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color="
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_system.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 /usr/bin/make  -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_system.cpp
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@@ -4556,6 +4592,9 @@
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidesimulationworkload.cpp
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 /usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/resourcedivision.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/usergpuids.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/computeglobalselement.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/domdechelper.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/energydata.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/expandedensembleelement.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[  9%] Built target taskassignment
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/forceelement.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp
-[  9%] Built target taskassignment
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/modularsimulator.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/mttk.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/nosehooverchains.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 13%] Built target colvars_objlib
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/propagator.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[ 13%] Built target colvars_objlib
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/pullelement.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/referencetemperaturemanager.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/signallers.cpp
@@ -4638,11 +4674,11 @@
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/inmemoryserializer.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/int64_to_int.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetree.cpp
-cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreemdpwriter.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreeserializer.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreetransform.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/logger.cpp
+cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/loggerbuilder.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/message_string_collector.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/mpiinfo.cpp
@@ -5412,51 +5448,51 @@
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/resourceassignment.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/context.cpp
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-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/gmxcalculatorcpu.cpp
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/resourceassignment.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/exceptions.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/molecules.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/nbnxmsetuphelpers.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/molecules.cpp
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 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d  ../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 [ 94%] Built target gmx
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particlesequencer.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdmodule.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particletype.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdsignals.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/session.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/simulationstate.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/status.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/system.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/topologyhelpers.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/topology.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/virials.cpp
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@@ -5475,19 +5511,19 @@
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color="
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color="
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/simulatorcomparison.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/awh_setup.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/terminationhelper.cpp
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/tests/mpitest.cpp
 /usr/bin/make  -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/tests/refdata_tests.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/trajectorycomparison.cpp
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/testsystems.cpp
-/usr/bin/make  -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/bitmask128.cpp
+[ 70%] Built target testutils-mpi-test
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+cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+/usr/bin/make  -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color="
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+[ 70%] Built target utility-mpi-test
+/usr/bin/make  -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color="
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/fixedcapacityvector.cpp
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 70%] Built target utility-mpi-test
+[ 70%] Built target nonbonded-fep-test
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 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color="
@@ -5832,13 +5933,26 @@
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 70%] Built target testutils-mpi-test
+[ 70%] Built target applied_forces-test
 /usr/bin/make  -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color="
@@ -5846,22 +5960,12 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/bonded.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/bias.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/simulatorcomparison.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 70%] Built target applied_forces-test
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp
 /usr/bin/make  -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color="
@@ -5881,22 +5981,6 @@
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/mock_helptopic.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/tests/xvgtest_tests.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/terminationhelper.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestdata.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/pairs.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 70%] Built target nonbonded-fep-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color="
@@ -5904,17 +5988,10 @@
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests/hashedmap.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1
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-/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o"
-/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 70%] Built target onlinehelp-test-shared
+[ 70%] Built target qmmm_applied_forces-test
 /usr/bin/make  -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color="
@@ -5922,24 +5999,37 @@
 /usr/bin/make  -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests/haloexchange_mpi.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/freeenergyparameters.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrog.cpp
+/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp: In function 'std::pair<float, float> gmx::test::{anonymous}::combineLJParams(real, real, real, real, LJCombinationRule)':
+/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp:186:80: note: parameter passing for argument of type 'std::pair<float, float>' when C++17 is enabled changed to match C++14 in GCC 10.1
+  186 |                                       const LJCombinationRule ljCombinationRule)
+      |                                                                                ^
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrogtestdata.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests/localatomsetmanager.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biasstate.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernelsetup.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1
+/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o"
+/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 70%] Built target testutils-test
+[ 70%] Built target onlinehelp-test-shared
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp: In function 'std::pair<float, float> gmx::test::{anonymous}::combineLJParams(real, real, real, real, LJCombinationRule)':
-/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp:186:80: note: parameter passing for argument of type 'std::pair<float, float>' when C++17 is enabled changed to match C++14 in GCC 10.1
-  186 |                                       const LJCombinationRule ljCombinationRule)
-      |                                                                                ^
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/ebin.cpp
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-[ 70%] Built target colvars_applied_forces-test
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/pairs.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/settletestdata.cpp
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test  ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/device_availability.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biasstate.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmegathertest.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 70%] Built target domdec-test
+[ 72%] Built target nbnxm-test
 /usr/bin/make  -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color="
@@ -6005,12 +6089,33 @@
 /usr/bin/make  -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernelsetup.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/position_restraints.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/accessor_policy.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -MF CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/hostallocator.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extents.cpp.o -MF CMakeFiles/mdspan-test.dir/extents.cpp.o.d -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/extents.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test  ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1
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 /usr/bin/make  -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 72%] Built target nbnxm-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/helpmanager.cpp
-[ 72%] Built target mdrunutility-test-shared
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests/device_management.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/dofit.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+[ 77%] Built target listed_forces-test
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 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color="
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -MF CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o.d -o CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/observablesreducer.cpp
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/abstractoptionstorage.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/layouts.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/coordinatetransformation.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/expanded.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/bitmask32.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 72%] Built target listed_forces-test
+[ 78%] Built target awh-test
 /usr/bin/make  -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color="
@@ -6085,14 +6191,12 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/com.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/helpwritercontext.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/bitmask64.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test  ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 72%] Built target onlinehelp-test
+[ 78%] Built target onlinehelp-test
 /usr/bin/make  -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color="
@@ -6100,25 +6204,8 @@
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/devicetransfers.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/gammadistribution.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/device_buffer.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp
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-[ 72%] Built target mdspan-test
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrog.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/cstringutil.cpp
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/normaldistribution.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/dofit.cpp
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-[ 72%] Built target gpu_utils-test
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
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-[ 72%] Built target restraintpotential-test
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@@ -6168,13 +6242,16 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 74%] Built target awh-test
+[ 78%] Built target restraintpotential-test
 /usr/bin/make  -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/tabulatednormaldistribution.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/functions.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/fixedcapacityvector.cpp
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-[ 74%] Built target timing-test
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 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color="
@@ -6205,23 +6270,37 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/mshift.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pme.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 75%] Built target pbcutil-test
+[ 78%] Built target taskassignment-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color="
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 75%] Built target taskassignment-test
+[ 78%] Built target ewald-test
 /usr/bin/make  -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color="
@@ -6229,16 +6308,12 @@
 /usr/bin/make  -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests/mp11.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests/pointers.cpp
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 /usr/bin/make  -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color="
@@ -6246,45 +6321,47 @@
 /usr/bin/make  -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests/entropy.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/matrix.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/multidimarray.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests/gmx_mindist.cpp
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+[ 78%] Built target table-test
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+[ 79%] Built target pbcutil-test
+/usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/keyvaluetreetransform.cpp
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color="
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 75%] Built target table-test
+[ 79%] Built target compat-test
 /usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 75%] Built target mdtypes-test
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/settle.cpp
+[ 79%] Built target mdtypes-test
 /usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color="
@@ -6312,23 +6382,7 @@
 /usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 75%] Built target gmxana-test
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/scalar_util.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests/autocorr.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 75%] Built target pdb2gmx1-test
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 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/genion.cpp
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+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 75%] Built target pdb2gmx2-test
+[ 79%] Built target pdb2gmx1-test
 /usr/bin/make  -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color="
@@ -6358,13 +6429,15 @@
 /usr/bin/make  -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests/correlationdataset.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 /usr/bin/make  -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color="
@@ -6372,56 +6445,44 @@
 /usr/bin/make  -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/settletestrunners.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/message_string_collector.cpp.o -MF CMakeFiles/utility-test.dir/message_string_collector.cpp.o.d -o CMakeFiles/utility-test.dir/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/message_string_collector.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/neldermead.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 75%] Built target energyanalysis-test
+[ 81%] Built target correlations-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_floatingpoint.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/range.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/paddedvector.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 78%] Built target topology-test
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/tools/tests/trjconv.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1
-/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o"
-/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/topsort.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 78%] Built target analysisdata-test-shared
+[ 81%] Built target energyanalysis-test
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/outputadapters.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/helpwriting.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_math.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/updategroupscog.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectioncollection.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/outputfiles.cpp
-/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector<float, std::allocator<float> > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)':
-/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair<float, float>' when C++17 is enabled changed to match C++14 in GCC 10.1
-  169 | std::vector<real> SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints)
-      |                   ^~~~~~~~~~~~
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 78%] Built target mdrun-output-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color="
@@ -6519,27 +6535,23 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/checkpoint.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/solvate.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp
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-[ 78%] Built target tool-test
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multiple_time_stepping.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcdensitymap.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_memory.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/filetypes.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/wholemoleculetransform.cpp
-[ 78%] Built target mdrun-modules-test
+[ 82%] Built target tool-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color="
@@ -6547,17 +6559,35 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector<float, std::allocator<float> > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)':
+/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair<float, float>' when C++17 is enabled changed to match C++14 in GCC 10.1
+  169 | std::vector<real> SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints)
+      |                   ^~~~~~~~~~~~
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcserializer.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectioncollection.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 79%] Built target gmxpreprocess-test
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/minimize.cpp.o -MF CMakeFiles/minimize-test.dir/minimize.cpp.o.d -o CMakeFiles/minimize-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/minimize.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/requirements.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectionoption.cpp
-[ 82%] Built target mdlib-test
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/swapcoords.cpp
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/nonbonded_bench.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/settimestep.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/termination.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/treesupport.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 82%] Built target mdrun-single-rank-algorithms-test
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/fileioxdrserializer.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 82%] Built target minimize-test
+[ 83%] Built target mdrun-single-rank-algorithms-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color="
@@ -6619,11 +6620,11 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/tpitest.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/freezegroups.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1
-[ 82%] Built target coordinateio-test
+[ 83%] Built target mdrun-modules-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color="
@@ -6631,26 +6632,36 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/domain_decomposition.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcdensitymapheader.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 83%] Built target mdrun-io-test
+[ 85%] Built target mdrun-tpi-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/xvgio.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/setbothtime.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4_vector_operations.cpp
-[ 85%] Built target math-test
+[ 86%] Built target gmxpreprocess-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color="
@@ -6658,19 +6669,10 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/toputils.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/replicaexchange.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 85%] Built target mdrun-non-integrator-test
+[ 86%] Built target options-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color="
@@ -6678,7 +6680,10 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisimtest.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+[ 86%] Built target minimize-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color="
@@ -6686,34 +6691,55 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/pmetest.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_vector_operations.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/settimestep.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisimtest.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectionoption.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 86%] Built target mdrun-tpi-test
+[ 86%] Built target mdrun-mpi-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color="
-[ 87%] Built target simd-test
-/usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+[ 86%] Built target mdrun-mpi-pme-test
+/usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/replicaexchange_equivalence.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 89%] Built target utility-test
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4_floatingpoint.cpp
+[ 86%] Built target mdrun-multisim-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color="
@@ -6721,12 +6747,16 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/boxdeformation.cpp
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+[ 89%] Built target mdrun-io-test
+/usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color="
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 89%] Built target mdrun-multisim-test
+[ 89%] Built target mdrun-non-integrator-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 89%] Built target mdrun-mpi-pme-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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-[ 90%] Built target mdrun-multisim-replex-test
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_basic.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/toputils.cpp
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+[ 90%] Built target fileio-test
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/runner.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 [ 90%] Built target mdrun-fep-test
@@ -6829,11 +6865,8 @@
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/box.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test  ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 91%] Built target workflow-details-test
+[ 90%] Built target mdrun-coordination-basic-test
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color="
@@ -6841,11 +6874,12 @@
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/tpr.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/runner.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 91%] Built target mdrun-rotation-test
+[ 90%] Built target mdrun-rotation-test
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color="
@@ -6853,22 +6887,27 @@
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/gmxcalculator.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1
-[ 91%] Built target mdrun-simulator-comparison-test
+[ 90%] Built target selection-test
 /usr/bin/make  -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend
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 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color="
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/bondtypes.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 91%] Built target mdrun-coordination-basic-test
+[ 90%] Built target mdrun-simulator-comparison-test
 /usr/bin/make  -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color="
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/setup.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 91%] Built target mdrun-multisim-replex-equivalence-test
+[ 91%] Built target workflow-details-test
 /usr/bin/make  -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color="
@@ -6889,26 +6927,21 @@
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-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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 /usr/bin/make  -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color="
@@ -6916,137 +6949,134 @@
 /usr/bin/make  -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp
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-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test  ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-[ 91%] Built target nblib-integrator-test
+[ 91%] Built target mdrun-coordination-coupling-test
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-[ 91%] Built target mdrun-vsites-test
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/analysisdata.cpp
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+[ 93%] Built target mdrun-pull-test
+/usr/bin/make  -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color="
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/moduletest.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 93%] Built target mdrun-pull-test
-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/angle.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/traits.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test  ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/stopsignaler.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+[ 93%] Built target nblib-integrator-test
+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/system.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 [ 93%] Built target nblib-util-test
-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/listedtesthelpers.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/version.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/pbcholder.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/simstate.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/dssp.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 94%] Built target mdrunutility-test
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test  ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/distance.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[ 94%] Built target nblib-integration-test
+[ 94%] Built target mdrunutility-test
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/dssp.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/typetests.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 [ 94%] Built target gmxapi-test
-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/calculator.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test  ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+[ 94%] Built target nblib-integration-test
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/listedtesthelpers.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlineparser.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/calculator.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/shiftforces.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/transformations.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test  ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
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-[ 98%] Built target nblib-tests
+[ 97%] Built target nblib-tests
+cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test  ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
+[ 98%] Built target trajectoryanalysis-test
+cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test  ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic'
-[100%] Built target trajectoryanalysis-test
+[100%] Built target nblib-listed-forces-test
 /usr/bin/make  -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
 cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/CMakeFiles/tests.dir/DependInfo.cmake "--color="
@@ -7123,7 +7159,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to -201883685
+1: Setting the LD random seed to -1175062018
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -7145,14 +7181,14 @@
 1: 
 1: Writing final coordinates.
 1: 
-1: NOTE: 14 % of the run time was spent in pair search,
+1: NOTE: 10 % of the run time was spent in pair search,
 1:       you might want to increase nstlist (this has no effect on accuracy)
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.003        0.001      194.3
+1:        Time:        0.003        0.001      193.5
 1:                  (ns/day)    (hour/ns)
-1: Performance:      359.832        0.067
-1: [       OK ] GmxApiTest.ApiRunnerRestrainedMD (186 ms)
+1: Performance:      385.296        0.062
+1: [       OK ] GmxApiTest.ApiRunnerRestrainedMD (193 ms)
 1: [ RUN      ] GmxApiTest.RunnerBasicMD
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -7184,7 +7220,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to -539492611
+1: Setting the LD random seed to -285232388
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -7207,10 +7243,10 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.001        0.001      187.5
+1:        Time:        0.001        0.001      187.0
 1:                  (ns/day)    (hour/ns)
-1: Performance:      880.334        0.027
-1: [       OK ] GmxApiTest.RunnerBasicMD (153 ms)
+1: Performance:      860.359        0.028
+1: [       OK ] GmxApiTest.RunnerBasicMD (156 ms)
 1: [ RUN      ] GmxApiTest.RunnerReinitialize
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -7246,7 +7282,7 @@
 1: 
 1: Received the remote INT/TERM signal, stopping within 200 steps
 1: 
-1: Setting the LD random seed to -541731362
+1: Setting the LD random seed to -407900273
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -7269,9 +7305,9 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.002        0.001      191.3
+1:        Time:        0.002        0.001      191.9
 1:                  (ns/day)    (hour/ns)
-1: Performance:     3582.445        0.007
+1: Performance:     3516.339        0.007
 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183
 1: 
@@ -7289,10 +7325,10 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.002        0.001      192.3
+1:        Time:        0.002        0.001      192.0
 1:                  (ns/day)    (hour/ns)
-1: Performance:     3659.174        0.007
-1: [       OK ] GmxApiTest.RunnerReinitialize (152 ms)
+1: Performance:     3435.074        0.007
+1: [       OK ] GmxApiTest.RunnerReinitialize (155 ms)
 1: [ RUN      ] GmxApiTest.RunnerChainedMD
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -7324,7 +7360,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to -1611692296
+1: Setting the LD random seed to -146842689
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -7347,9 +7383,9 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.001        0.001      187.2
+1:        Time:        0.001        0.001      187.4
 1:                  (ns/day)    (hour/ns)
-1: Performance:      863.157        0.028
+1: Performance:      843.610        0.028
 1: trr version: GMX_trn_file (single precision)
 1: 
 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -7388,11 +7424,11 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.001        0.001      191.3
+1:        Time:        0.001        0.001      191.4
 1:                  (ns/day)    (hour/ns)
-1: Performance:      896.313        0.027
+1: Performance:      897.450        0.027
 1: 
-1: [       OK ] GmxApiTest.RunnerChainedMD (150 ms)
+1: [       OK ] GmxApiTest.RunnerChainedMD (154 ms)
 1: [ RUN      ] GmxApiTest.Status
 1: [       OK ] GmxApiTest.Status (0 ms)
 1: [ RUN      ] GmxApiTest.ApiRunnerStopSignalClient
@@ -7426,7 +7462,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 4 steps,      0.0 ps.
-1: Setting the LD random seed to 2127383039
+1: Setting the LD random seed to -1116407951
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -7448,13 +7484,10 @@
 1: 
 1: Writing final coordinates.
 1: 
-1: NOTE: 11 % of the run time was spent in pair search,
-1:       you might want to increase nstlist (this has no effect on accuracy)
-1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.001        0.001      188.6
+1:        Time:        0.001        0.001      187.9
 1:                  (ns/day)    (hour/ns)
-1: Performance:     1266.170        0.019
+1: Performance:     1297.743        0.018
 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps
 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1
@@ -7472,10 +7505,10 @@
 1: 4 steps,      0.0 ps.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.001        0.001      185.7
+1:        Time:        0.001        0.001      186.1
 1:                  (ns/day)    (hour/ns)
-1: Performance:      646.382        0.037
-1: [       OK ] GmxApiTest.ApiRunnerStopSignalClient (156 ms)
+1: Performance:      582.542        0.041
+1: [       OK ] GmxApiTest.ApiRunnerStopSignalClient (160 ms)
 1: [ RUN      ] GmxApiTest.SystemConstruction
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -7494,7 +7527,7 @@
 1: 
 1: 
 1: There were 2 NOTEs
-1: Setting the LD random seed to -547377347
+1: Setting the LD random seed to -34284089
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -7513,17 +7546,17 @@
 1: Note that mdrun will redetermine rlist based on the actual pair-list setup
 1: 
 1: This run will generate roughly 0 Mb of data
-1: [       OK ] GmxApiTest.SystemConstruction (139 ms)
+1: [       OK ] GmxApiTest.SystemConstruction (142 ms)
 1: [ RUN      ] GmxApiTest.SaneVersionComparisons
 1: [       OK ] GmxApiTest.SaneVersionComparisons (0 ms)
 1: [ RUN      ] GmxApiTest.VersionNamed0_1_Features
 1: [       OK ] GmxApiTest.VersionNamed0_1_Features (0 ms)
-1: [----------] 9 tests from GmxApiTest (940 ms total)
+1: [----------] 9 tests from GmxApiTest (963 ms total)
 1: 
 1: [----------] Global test environment tear-down
-1: [==========] 9 tests from 1 test suite ran. (956 ms total)
+1: [==========] 9 tests from 1 test suite ran. (979 ms total)
 1: [  PASSED  ] 9 tests.
- 1/87 Test  #1: GmxapiExternalInterfaceTests ..............   Passed    0.99 sec
+ 1/87 Test  #1: GmxapiExternalInterfaceTests ..............   Passed    1.01 sec
 test 2
       Start  2: GmxapiInternalInterfaceTests
 
@@ -7551,7 +7584,7 @@
 2: 
 2: 
 2: There were 2 NOTEs
-2: Setting the LD random seed to -1499176961
+2: Setting the LD random seed to -826868997
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: 
@@ -7570,7 +7603,7 @@
 2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
 2: This run will generate roughly 0 Mb of data
-2: [       OK ] GmxApiTest.BuildApiWorkflowImpl (182 ms)
+2: [       OK ] GmxApiTest.BuildApiWorkflowImpl (185 ms)
 2: [ RUN      ] GmxApiTest.CreateApiWorkflow
 2: Generating 1-4 interactions: fudge = 0.5
 2: 
@@ -7589,7 +7622,7 @@
 2: 
 2: 
 2: There were 2 NOTEs
-2: Setting the LD random seed to -1586053897
+2: Setting the LD random seed to -1016152209
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: 
@@ -7608,13 +7641,13 @@
 2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
 2: This run will generate roughly 0 Mb of data
-2: [       OK ] GmxApiTest.CreateApiWorkflow (131 ms)
-2: [----------] 2 tests from GmxApiTest (314 ms total)
+2: [       OK ] GmxApiTest.CreateApiWorkflow (134 ms)
+2: [----------] 2 tests from GmxApiTest (319 ms total)
 2: 
 2: [----------] Global test environment tear-down
-2: [==========] 2 tests from 1 test suite ran. (329 ms total)
+2: [==========] 2 tests from 1 test suite ran. (333 ms total)
 2: [  PASSED  ] 2 tests.
- 2/87 Test  #2: GmxapiInternalInterfaceTests ..............   Passed    0.35 sec
+ 2/87 Test  #2: GmxapiInternalInterfaceTests ..............   Passed    0.36 sec
 test 3
       Start  3: NbLibListedForcesTests
 
@@ -7639,8 +7672,8 @@
 3: [ RUN      ] NBlibTest.EndToEndListedComparison
 3: [       OK ] NBlibTest.EndToEndListedComparison (0 ms)
 3: [ RUN      ] NBlibTest.shiftForcesAreCorrect
-3: [       OK ] NBlibTest.shiftForcesAreCorrect (29 ms)
-3: [----------] 8 tests from NBlibTest (31 ms total)
+3: [       OK ] NBlibTest.shiftForcesAreCorrect (11 ms)
+3: [----------] 8 tests from NBlibTest (12 ms total)
 3: 
 3: [----------] 1 test from Kernels
 3: [ RUN      ] Kernels.HarmonicScalarKernelCanCompute
@@ -7778,9 +7811,9 @@
 3: [----------] 1 test from ListedTransformations (0 ms total)
 3: 
 3: [----------] Global test environment tear-down
-3: [==========] 44 tests from 22 test suites ran. (34 ms total)
+3: [==========] 44 tests from 22 test suites ran. (14 ms total)
 3: [  PASSED  ] 44 tests.
- 3/87 Test  #3: NbLibListedForcesTests ....................   Passed    0.06 sec
+ 3/87 Test  #3: NbLibListedForcesTests ....................   Passed    0.03 sec
 test 4
       Start  4: NbLibSamplesTestArgon
 
@@ -7800,7 +7833,7 @@
 5: Test timeout computed to be: 1500
 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000
 5:   final position of particle 9: x 77.358398 y 5.324894 z -80.600098
- 5/87 Test  #5: NbLibSamplesTestMethaneWater ..............   Passed    0.02 sec
+ 5/87 Test  #5: NbLibSamplesTestMethaneWater ..............   Passed    0.01 sec
 test 6
       Start  6: NbLibUtilTests
 
@@ -7988,7 +8021,7 @@
 7: [----------] 1 test from VirialsTest (0 ms total)
 7: 
 7: [----------] Global test environment tear-down
-7: [==========] 57 tests from 3 test suites ran. (3 ms total)
+7: [==========] 57 tests from 3 test suites ran. (4 ms total)
 7: [  PASSED  ] 57 tests.
  7/87 Test  #7: NbLibSetupTests ...........................   Passed    0.04 sec
 test 8
@@ -8077,7 +8110,7 @@
 8: Note that mdrun will redetermine rlist based on the actual pair-list setup
 8: 
 8: This run will generate roughly 0 Mb of data
-8: [       OK ] TprReaderTest.Spc2Reads (7 ms)
+8: [       OK ] TprReaderTest.Spc2Reads (5 ms)
 8: [ RUN      ] TprReaderTest.ArgonImportedDataIsCorrect
 8: 
 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]:
@@ -8111,7 +8144,7 @@
 8: Note that mdrun will redetermine rlist based on the actual pair-list setup
 8: 
 8: This run will generate roughly 0 Mb of data
-8: [       OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms)
+8: [       OK ] TprReaderTest.ArgonImportedDataIsCorrect (5 ms)
 8: [ RUN      ] TprReaderTest.FCfromTprDataWorks
 8: 
 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]:
@@ -8145,11 +8178,11 @@
 8: Note that mdrun will redetermine rlist based on the actual pair-list setup
 8: 
 8: This run will generate roughly 0 Mb of data
-8: [       OK ] TprReaderTest.FCfromTprDataWorks (7 ms)
-8: [----------] 4 tests from TprReaderTest (30 ms total)
+8: [       OK ] TprReaderTest.FCfromTprDataWorks (5 ms)
+8: [----------] 4 tests from TprReaderTest (25 ms total)
 8: 
 8: [----------] Global test environment tear-down
-8: [==========] 4 tests from 1 test suite ran. (43 ms total)
+8: [==========] 4 tests from 1 test suite ran. (39 ms total)
 8: [  PASSED  ] 4 tests.
  8/87 Test  #8: NbLibTprTests .............................   Passed    0.06 sec
 test 9
@@ -8234,7 +8267,7 @@
 11: [----------] Global test environment set-up.
 11: [----------] 10 tests from InteractiveTestHelperTest
 11: [ RUN      ] InteractiveTestHelperTest.ChecksSimpleSession
-11: [       OK ] InteractiveTestHelperTest.ChecksSimpleSession (1 ms)
+11: [       OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms)
 11: [ RUN      ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline
 11: [       OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms)
 11: [ RUN      ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput
@@ -9400,7 +9433,7 @@
 14: [       OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms)
 14: [ RUN      ] PhysicalNodeCommunicatorTest.CanCallBarrier
 14: [       OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms)
-14: [----------] 2 tests from PhysicalNodeCommunicatorTest (1 ms total)
+14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total)
 14: 
 14: [----------] Global test environment tear-down
 14: [==========] 2 tests from 1 test suite ran. (1 ms total)
@@ -9559,7 +9592,7 @@
 15: [       OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms)
 15: [ RUN      ] NBInteraction/NonbondedFepTest.testKernel/71
 15: [       OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms)
-15: [----------] 72 tests from NBInteraction/NonbondedFepTest (12 ms total)
+15: [----------] 72 tests from NBInteraction/NonbondedFepTest (13 ms total)
 15: 
 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest
 15: [ RUN      ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0
@@ -9574,10 +9607,10 @@
 15: [       OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms)
 15: [ RUN      ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5
 15: [       OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms)
-15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total)
+15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (1 ms total)
 15: 
 15: [----------] Global test environment tear-down
-15: [==========] 78 tests from 2 test suites ran. (13 ms total)
+15: [==========] 78 tests from 2 test suites ran. (15 ms total)
 15: [  PASSED  ] 78 tests.
 15/87 Test #15: GmxlibTests ...............................   Passed    0.05 sec
 test 16
@@ -9776,7 +9809,7 @@
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/10
 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file
 16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms)
-16: [----------] 11 tests from WithParameters/EnergyOutputTest (15 ms total)
+16: [----------] 11 tests from WithParameters/EnergyOutputTest (16 ms total)
 16: 
 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple
 16: [ RUN      ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0
@@ -9921,7 +9954,7 @@
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/4
 16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/5
-16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms)
+16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/6
 16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/7
@@ -9937,7 +9970,7 @@
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/12
 16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/13
-16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms)
+16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/14
 16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/15
@@ -10225,7 +10258,7 @@
 16: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100
 16: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms)
-16: [----------] 140 tests from Cubic/ParrRahmTest (4 ms total)
+16: [----------] 140 tests from Cubic/ParrRahmTest (5 ms total)
 16: 
 16: [----------] 140 tests from Rectilinear/ParrRahmTest
 16: [ RUN      ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100
@@ -10508,7 +10541,7 @@
 16: [       OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100
 16: [       OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms)
-16: [----------] 140 tests from Rectilinear/ParrRahmTest (4 ms total)
+16: [----------] 140 tests from Rectilinear/ParrRahmTest (5 ms total)
 16: 
 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest
 16: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100
@@ -11672,9 +11705,9 @@
 16: [----------] 13 tests from WithParameters/SettleTest (4 ms total)
 16: 
 16: [----------] Global test environment tear-down
-16: [==========] 999 tests from 25 test suites ran. (80 ms total)
+16: [==========] 999 tests from 25 test suites ran. (84 ms total)
 16: [  PASSED  ] 999 tests.
-16/87 Test #16: MdlibUnitTest .............................   Passed    0.19 sec
+16/87 Test #16: MdlibUnitTest .............................   Passed    0.20 sec
 test 17
       Start 17: AwhTest
 
@@ -11694,27 +11727,27 @@
 17: 
 17: [----------] 1 test from BiasTest
 17: [ RUN      ] BiasTest.DetectsCovering
-17: [       OK ] BiasTest.DetectsCovering (0 ms)
-17: [----------] 1 test from BiasTest (0 ms total)
+17: [       OK ] BiasTest.DetectsCovering (1 ms)
+17: [----------] 1 test from BiasTest (1 ms total)
 17: 
 17: [----------] 1 test from biasGridTest
 17: [ RUN      ] biasGridTest.neighborhood
-17: [       OK ] biasGridTest.neighborhood (1 ms)
-17: [----------] 1 test from biasGridTest (1 ms total)
+17: [       OK ] biasGridTest.neighborhood (2 ms)
+17: [----------] 1 test from biasGridTest (2 ms total)
 17: 
 17: [----------] 2 tests from BiasSharingTest
 17: [ RUN      ] BiasSharingTest.SharingWorks
-17: [       OK ] BiasSharingTest.SharingWorks (22 ms)
+17: [       OK ] BiasSharingTest.SharingWorks (1 ms)
 17: [ RUN      ] BiasSharingTest.SharingScalingByMetricWorks
-17: [       OK ] BiasSharingTest.SharingScalingByMetricWorks (5 ms)
-17: [----------] 2 tests from BiasSharingTest (28 ms total)
+17: [       OK ] BiasSharingTest.SharingScalingByMetricWorks (4 ms)
+17: [----------] 2 tests from BiasSharingTest (6 ms total)
 17: 
 17: [----------] 2 tests from BiasFepLambdaStateTest
 17: [ RUN      ] BiasFepLambdaStateTest.DetectsCovering
-17: [       OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms)
+17: [       OK ] BiasFepLambdaStateTest.DetectsCovering (4 ms)
 17: [ RUN      ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy
 17: [       OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms)
-17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total)
+17: [----------] 2 tests from BiasFepLambdaStateTest (5 ms total)
 17: 
 17: [----------] 8 tests from WithParameters/BiasTest
 17: [ RUN      ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0
@@ -11733,7 +11766,7 @@
 17: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms)
 17: [ RUN      ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7
 17: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms)
-17: [----------] 8 tests from WithParameters/BiasTest (2 ms total)
+17: [----------] 8 tests from WithParameters/BiasTest (7 ms total)
 17: 
 17: [----------] 2 tests from WithParameters/BiasStateTest
 17: [ RUN      ] WithParameters/BiasStateTest.InitializesFromFile/0
@@ -11749,28 +11782,28 @@
 17: 
 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest
 17: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0
-17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (3 ms)
+17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (9 ms)
 17: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1
-17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms)
+17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (9 ms)
 17: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2
-17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms)
+17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (8 ms)
 17: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3
-17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms)
-17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (15 ms total)
+17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (7 ms)
+17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (37 ms total)
 17: 
 17: [----------] 3 tests from WithParameters/FrictionMetricTest
 17: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/0
 17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms)
 17: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/1
-17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms)
+17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (1 ms)
 17: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/2
-17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (10 ms)
-17: [----------] 3 tests from WithParameters/FrictionMetricTest (13 ms total)
+17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (17 ms)
+17: [----------] 3 tests from WithParameters/FrictionMetricTest (21 ms total)
 17: 
 17: [----------] Global test environment tear-down
-17: [==========] 27 tests from 10 test suites ran. (64 ms total)
+17: [==========] 27 tests from 10 test suites ran. (82 ms total)
 17: [  PASSED  ] 27 tests.
-17/87 Test #17: AwhTest ...................................   Passed    0.08 sec
+17/87 Test #17: AwhTest ...................................   Passed    0.10 sec
 test 18
       Start 18: DensityFittingAppliedForcesUnitTest
 
@@ -11812,7 +11845,7 @@
 18: [ RUN      ] DensityFittingOptionsTest.DefaultParameters
 18: [       OK ] DensityFittingOptionsTest.DefaultParameters (0 ms)
 18: [ RUN      ] DensityFittingOptionsTest.OptionSetsActive
-18: [       OK ] DensityFittingOptionsTest.OptionSetsActive (1 ms)
+18: [       OK ] DensityFittingOptionsTest.OptionSetsActive (0 ms)
 18: [ RUN      ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive
 18: [       OK ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms)
 18: [ RUN      ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive
@@ -11825,12 +11858,12 @@
 18: [       OK ] DensityFittingOptionsTest.KvtToInternal (0 ms)
 18: [ RUN      ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent
 18: [       OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms)
-18: [----------] 8 tests from DensityFittingOptionsTest (2 ms total)
+18: [----------] 8 tests from DensityFittingOptionsTest (1 ms total)
 18: 
 18: [----------] Global test environment tear-down
-18: [==========] 18 tests from 4 test suites ran. (4 ms total)
+18: [==========] 18 tests from 4 test suites ran. (2 ms total)
 18: [  PASSED  ] 18 tests.
-18/87 Test #18: DensityFittingAppliedForcesUnitTest .......   Passed    0.03 sec
+18/87 Test #18: DensityFittingAppliedForcesUnitTest .......   Passed    0.02 sec
 test 19
       Start 19: QMMMAppliedForcesUnitTest
 
@@ -11875,7 +11908,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-19: Setting the LD random seed to -1218646165
+19: Setting the LD random seed to -1342234934
 19: 
 19: Generated 10 of the 10 non-bonded parameter combinations
 19: 
@@ -11886,7 +11919,7 @@
 19: There are:     4      Water residues
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (2 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (6 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]:
@@ -11911,7 +11944,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-19: Setting the LD random seed to -167776579
+19: Setting the LD random seed to -168125101
 19: 
 19: Generated 10 of the 10 non-bonded parameter combinations
 19: 
@@ -11922,7 +11955,7 @@
 19: There are:     4      Water residues
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (5 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]:
@@ -11947,7 +11980,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-19: Setting the LD random seed to -1287733345
+19: Setting the LD random seed to -1090560307
 19: 
 19: Generated 10 of the 10 non-bonded parameter combinations
 19: 
@@ -11958,7 +11991,7 @@
 19: There are:     4      Water residues
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (5 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]:
@@ -11983,7 +12016,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-19: Setting the LD random seed to -29417562
+19: Setting the LD random seed to 1992281851
 19: 
 19: Generated 2145 of the 2145 non-bonded parameter combinations
 19: 
@@ -12003,7 +12036,7 @@
 19: Note that mdrun will redetermine rlist based on the actual pair-list setup
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (6 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (17 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]:
@@ -12039,7 +12072,7 @@
 19: There were 5 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-19: Setting the LD random seed to -131641
+19: Setting the LD random seed to -41061383
 19: 
 19: Generated 2145 of the 2145 non-bonded parameter combinations
 19: 
@@ -12061,7 +12094,7 @@
 19: Note that mdrun will redetermine rlist based on the actual pair-list setup
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (7 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (16 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.RemovingQMVsites
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]:
@@ -12085,7 +12118,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-19: Setting the LD random seed to 1944697848
+19: Setting the LD random seed to -335749382
 19: 
 19: Generated 3 of the 6 non-bonded parameter combinations
 19: 
@@ -12097,8 +12130,8 @@
 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (2 ms)
-19: [----------] 7 tests from QMMMTopologyPreprocessorTest (24 ms total)
+19: [       OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (5 ms)
+19: [----------] 7 tests from QMMMTopologyPreprocessorTest (57 ms total)
 19: 
 19: [----------] 9 tests from QMMMOptionsTest
 19: [ RUN      ] QMMMOptionsTest.DefaultParameters
@@ -12119,7 +12152,7 @@
 19: [       OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms)
 19: [ RUN      ] QMMMOptionsTest.CP2KInputProcessing
 19: [       OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms)
-19: [----------] 9 tests from QMMMOptionsTest (0 ms total)
+19: [----------] 9 tests from QMMMOptionsTest (1 ms total)
 19: 
 19: [----------] 1 test from QMMMForceProviderTest
 19: [ RUN      ] QMMMForceProviderTest.CanConstructOrNot
@@ -12132,9 +12165,9 @@
 19: [----------] 1 test from QMMMTest (0 ms total)
 19: 
 19: [----------] Global test environment tear-down
-19: [==========] 21 tests from 5 test suites ran. (26 ms total)
+19: [==========] 21 tests from 5 test suites ran. (59 ms total)
 19: [  PASSED  ] 21 tests.
-19/87 Test #19: QMMMAppliedForcesUnitTest .................   Passed    0.04 sec
+19/87 Test #19: QMMMAppliedForcesUnitTest .................   Passed    0.08 sec
 test 20
       Start 20: ColvarsAppliedForcesUnitTest
 
@@ -12181,7 +12214,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-20: Setting the LD random seed to -419629317
+20: Setting the LD random seed to 1794768895
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -12192,10 +12225,10 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsOptionsTest.InternalsToKvtAndBack (12 ms)
+20: [       OK ] ColvarsOptionsTest.InternalsToKvtAndBack (13 ms)
 20: [ RUN      ] ColvarsOptionsTest.RetrieveEdrFilename
 20: [       OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms)
-20: [----------] 6 tests from ColvarsOptionsTest (13 ms total)
+20: [----------] 6 tests from ColvarsOptionsTest (14 ms total)
 20: 
 20: [----------] 4 tests from ColvarsPreProcessorTest
 20: [ RUN      ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess
@@ -12222,7 +12255,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-20: Setting the LD random seed to -537395354
+20: Setting the LD random seed to -191897618
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -12233,7 +12266,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (5 ms)
+20: [       OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (6 ms)
 20: [ RUN      ] ColvarsPreProcessorTest.CheckValuesFourWaters
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]:
@@ -12258,7 +12291,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-20: Setting the LD random seed to -76159626
+20: Setting the LD random seed to -421004966
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -12269,7 +12302,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (7 ms)
+20: [       OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (8 ms)
 20: [ RUN      ] ColvarsPreProcessorTest.CheckNestedInputFiles
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]:
@@ -12294,7 +12327,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-20: Setting the LD random seed to -18886915
+20: Setting the LD random seed to 935321295
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -12305,7 +12338,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (6 ms)
+20: [       OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (8 ms)
 20: [ RUN      ] ColvarsPreProcessorTest.WrongColvarsInput
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]:
@@ -12330,7 +12363,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-20: Setting the LD random seed to -705172007
+20: Setting the LD random seed to -67453791
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -12341,8 +12374,8 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsPreProcessorTest.WrongColvarsInput (5 ms)
-20: [----------] 4 tests from ColvarsPreProcessorTest (25 ms total)
+20: [       OK ] ColvarsPreProcessorTest.WrongColvarsInput (6 ms)
+20: [----------] 4 tests from ColvarsPreProcessorTest (31 ms total)
 20: 
 20: [----------] 5 tests from ColvarsForceProviderTest
 20: [ RUN      ] ColvarsForceProviderTest.CanConstructOrNot
@@ -12371,7 +12404,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-20: Setting the LD random seed to -80466210
+20: Setting the LD random seed to -69419161
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -12382,7 +12415,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsForceProviderTest.SimpleInputs (5 ms)
+20: [       OK ] ColvarsForceProviderTest.SimpleInputs (6 ms)
 20: [ RUN      ] ColvarsForceProviderTest.WrongColvarsInput
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]:
@@ -12407,7 +12440,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-20: Setting the LD random seed to -42074177
+20: Setting the LD random seed to 247322991
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -12418,7 +12451,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsForceProviderTest.WrongColvarsInput (4 ms)
+20: [       OK ] ColvarsForceProviderTest.WrongColvarsInput (5 ms)
 20: [ RUN      ] ColvarsForceProviderTest.CalculateForces4water
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]:
@@ -12443,7 +12476,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-20: Setting the LD random seed to 2125708525
+20: Setting the LD random seed to 1072924607
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -12454,7 +12487,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsForceProviderTest.CalculateForces4water (25 ms)
+20: [       OK ] ColvarsForceProviderTest.CalculateForces4water (8 ms)
 20: [ RUN      ] ColvarsForceProviderTest.CalculateForcesAlanine
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]:
@@ -12479,7 +12512,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-20: Setting the LD random seed to -310646799
+20: Setting the LD random seed to -1116209429
 20: 
 20: Generated 2211 of the 2211 non-bonded parameter combinations
 20: 
@@ -12499,13 +12532,13 @@
 20: Note that mdrun will redetermine rlist based on the actual pair-list setup
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsForceProviderTest.CalculateForcesAlanine (25 ms)
-20: [----------] 5 tests from ColvarsForceProviderTest (61 ms total)
+20: [       OK ] ColvarsForceProviderTest.CalculateForcesAlanine (15 ms)
+20: [----------] 5 tests from ColvarsForceProviderTest (36 ms total)
 20: 
 20: [----------] Global test environment tear-down
-20: [==========] 16 tests from 4 test suites ran. (101 ms total)
+20: [==========] 16 tests from 4 test suites ran. (83 ms total)
 20: [  PASSED  ] 16 tests.
-20/87 Test #20: ColvarsAppliedForcesUnitTest ..............   Passed    0.12 sec
+20/87 Test #20: ColvarsAppliedForcesUnitTest ..............   Passed    0.10 sec
 test 21
       Start 21: AppliedForcesUnitTest
 
@@ -12719,7 +12752,7 @@
 22: [       OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms)
 22: [ RUN      ] Polarize/ListedForcesTest.Ifunc/11
 22: [       OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms)
-22: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total)
+22: [----------] 12 tests from Polarize/ListedForcesTest (2 ms total)
 22: 
 22: [----------] 18 tests from Restraints/ListedForcesTest
 22: [ RUN      ] Restraints/ListedForcesTest.Ifunc/0
@@ -12758,7 +12791,7 @@
 22: [       OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms)
 22: [ RUN      ] Restraints/ListedForcesTest.Ifunc/17
 22: [       OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms)
-22: [----------] 18 tests from Restraints/ListedForcesTest (4 ms total)
+22: [----------] 18 tests from Restraints/ListedForcesTest (5 ms total)
 22: 
 22: [----------] 3 tests from BondZeroLength/ListedForcesTest
 22: [ RUN      ] BondZeroLength/ListedForcesTest.Ifunc/0
@@ -12803,7 +12836,7 @@
 22: [       OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms)
 22: [ RUN      ] 14Interaction/ListedForcesPairsTest.Ifunc/11
 22: [       OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms)
-22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total)
+22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (3 ms total)
 22: 
 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest
 22: [ RUN      ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0
@@ -12827,7 +12860,7 @@
 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total)
 22: 
 22: [----------] Global test environment tear-down
-22: [==========] 132 tests from 9 test suites ran. (30 ms total)
+22: [==========] 132 tests from 9 test suites ran. (32 ms total)
 22: [  PASSED  ] 132 tests.
 22/87 Test #22: ListedForcesTest ..........................   Passed    0.06 sec
 test 23
@@ -12883,13 +12916,13 @@
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (5 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (10 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (5 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (9 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (5 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (8 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (5 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (7 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB
@@ -12919,37 +12952,37 @@
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (5 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (6 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (5 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (6 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (5 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (6 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (5 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (6 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (5 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (5 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (5 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom
-23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (1 ms)
+23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (1 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (1 ms)
+23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch
-23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (2 ms)
+23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (1 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch
-23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (1 ms)
+23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom
-23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (1 ms)
+23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB
@@ -12967,7 +13000,7 @@
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (1 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (2 ms)
+23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (1 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch
@@ -12979,7 +13012,7 @@
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (1 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (2 ms)
+23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (1 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch
@@ -12995,10 +13028,10 @@
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch
-23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (2 ms)
+23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (1 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms)
-23: [----------] 60 tests from NbnxmKernelTest (129 ms total)
+23: [----------] 60 tests from NbnxmKernelTest (155 ms total)
 23: 
 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest
 23: [ RUN      ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0
@@ -13008,9 +13041,9 @@
 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total)
 23: 
 23: [----------] Global test environment tear-down
-23: [==========] 80 tests from 3 test suites ran. (130 ms total)
+23: [==========] 80 tests from 3 test suites ran. (155 ms total)
 23: [  PASSED  ] 80 tests.
-23/87 Test #23: NbnxmTests ................................   Passed    0.16 sec
+23/87 Test #23: NbnxmTests ................................   Passed    0.19 sec
 test 24
       Start 24: CommandLineUnitTests
 
@@ -13021,12 +13054,12 @@
 24: [----------] Global test environment set-up.
 24: [----------] 3 tests from CommandLineHelpModuleTest
 24: [ RUN      ] CommandLineHelpModuleTest.PrintsGeneralHelp
-24: [       OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms)
+24: [       OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (1 ms)
 24: [ RUN      ] CommandLineHelpModuleTest.PrintsHelpOnTopic
 24: [       OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms)
 24: [ RUN      ] CommandLineHelpModuleTest.ExportsHelp
-24: [       OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms)
-24: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total)
+24: [       OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms)
+24: [----------] 3 tests from CommandLineHelpModuleTest (2 ms total)
 24: 
 24: [----------] 7 tests from CommandLineHelpWriterTest
 24: [ RUN      ] CommandLineHelpWriterTest.HandlesOptionTypes
@@ -13087,7 +13120,7 @@
 24: [       OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms)
 24: [ RUN      ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions
 24: [       OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms)
-24: [----------] 13 tests from CommandLineParserTest (0 ms total)
+24: [----------] 13 tests from CommandLineParserTest (1 ms total)
 24: 
 24: [----------] 6 tests from CommandLineProgramContextTest
 24: [ RUN      ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath
@@ -13159,12 +13192,12 @@
 24: [       OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms)
 24: [ RUN      ] ParseCommonArgsTest.CanKeepUnknownArgs
 24: [       OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms)
-24: [----------] 22 tests from ParseCommonArgsTest (1 ms total)
+24: [----------] 22 tests from ParseCommonArgsTest (2 ms total)
 24: 
 24: [----------] Global test environment tear-down
-24: [==========] 60 tests from 7 test suites ran. (6 ms total)
+24: [==========] 60 tests from 7 test suites ran. (10 ms total)
 24: [  PASSED  ] 60 tests.
-24/87 Test #24: CommandLineUnitTests ......................   Passed    0.02 sec
+24/87 Test #24: CommandLineUnitTests ......................   Passed    0.03 sec
 test 25
       Start 25: DomDecTests
 
@@ -13211,19 +13244,19 @@
 26: [----------] Global test environment set-up.
 26: [----------] 4 tests from HaloExchangeTest
 26: [ RUN      ] HaloExchangeTest.Coordinates1dHaloWith1Pulse
-26: [       OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms)
+26: [       OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (1 ms)
 26: [ RUN      ] HaloExchangeTest.Coordinates1dHaloWith2Pulses
 26: [       OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms)
 26: [ RUN      ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim
 26: [       OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms)
 26: [ RUN      ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1
 26: [       OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms)
-26: [----------] 4 tests from HaloExchangeTest (1 ms total)
+26: [----------] 4 tests from HaloExchangeTest (2 ms total)
 26: 
 26: [----------] Global test environment tear-down
-26: [==========] 4 tests from 1 test suite ran. (1 ms total)
+26: [==========] 4 tests from 1 test suite ran. (2 ms total)
 26: [  PASSED  ] 4 tests.
-26/87 Test #26: DomDecMpiTests ............................   Passed    0.03 sec
+26/87 Test #26: DomDecMpiTests ............................   Passed    0.04 sec
 test 27
       Start 27: EwaldUnitTests
 
@@ -13249,7 +13282,7 @@
 27: 
 27: [----------] 108 tests from Pme_SplineAndSpreadTest
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (4 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread
@@ -13265,9 +13298,9 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread
@@ -13281,7 +13314,7 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline
@@ -13297,11 +13330,11 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread
@@ -13315,9 +13348,9 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline
@@ -13333,9 +13366,9 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (3 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline
@@ -13351,7 +13384,7 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread
@@ -13371,9 +13404,9 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread
@@ -13387,11 +13420,11 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread
@@ -13405,7 +13438,7 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread
@@ -13463,8 +13496,8 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
-27: [----------] 108 tests from Pme_SplineAndSpreadTest (102 ms total)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms)
+27: [----------] 108 tests from Pme_SplineAndSpreadTest (115 ms total)
 27: 
 27: [----------] 64 tests from Pme_SolveTest
 27: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -13723,7 +13756,7 @@
 27: [       OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms)
 27: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy
 27: [       OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms)
-27: [----------] 64 tests from Pme_SolveTest (9 ms total)
+27: [----------] 64 tests from Pme_SolveTest (8 ms total)
 27: 
 27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest
 27: [ RUN      ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -13854,7 +13887,7 @@
 27: [       OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms)
 27: [ RUN      ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy
 27: [       OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms)
-27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (3 ms total)
+27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (2 ms total)
 27: 
 27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest
 27: [ RUN      ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_
@@ -14391,7 +14424,7 @@
 27: [       OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms)
 27: [ RUN      ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms
 27: [       OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms)
-27: [----------] 72 tests from Pme_GatherTest (10 ms total)
+27: [----------] 72 tests from Pme_GatherTest (9 ms total)
 27: 
 27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest
 27: [ RUN      ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0
@@ -14418,11 +14451,11 @@
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5
-27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms)
+27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7
-27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms)
+27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9
@@ -14430,7 +14463,7 @@
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11
-27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms)
+27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (2 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13
@@ -14455,10 +14488,10 @@
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms)
-27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (25 ms total)
+27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (23 ms total)
 27: 
 27: [----------] Global test environment tear-down
-27: [==========] 407 tests from 9 test suites ran. (164 ms total)
+27: [==========] 407 tests from 9 test suites ran. (172 ms total)
 27: [  PASSED  ] 311 tests.
 27: [  SKIPPED ] 96 tests, listed below:
 27: [  SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -14557,7 +14590,7 @@
 27: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy
 27: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_
 27: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy
-27/87 Test #27: EwaldUnitTests ............................   Passed    0.21 sec
+27/87 Test #27: EwaldUnitTests ............................   Passed    0.22 sec
 test 28
       Start 28: FFTUnitTests
 
@@ -14568,15 +14601,15 @@
 28: [----------] Global test environment set-up.
 28: [----------] 2 tests from ManyFFTTest
 28: [ RUN      ] ManyFFTTest.Complex1DLength48Multi5Test
-28: [       OK ] ManyFFTTest.Complex1DLength48Multi5Test (2 ms)
+28: [       OK ] ManyFFTTest.Complex1DLength48Multi5Test (6 ms)
 28: [ RUN      ] ManyFFTTest.Real1DLength48Multi5Test
-28: [       OK ] ManyFFTTest.Real1DLength48Multi5Test (3 ms)
-28: [----------] 2 tests from ManyFFTTest (6 ms total)
+28: [       OK ] ManyFFTTest.Real1DLength48Multi5Test (10 ms)
+28: [----------] 2 tests from ManyFFTTest (18 ms total)
 28: 
 28: [----------] 1 test from FFTTest
 28: [ RUN      ] FFTTest.Real2DLength18_15Test
-28: [       OK ] FFTTest.Real2DLength18_15Test (1 ms)
-28: [----------] 1 test from FFTTest (1 ms total)
+28: [       OK ] FFTTest.Real2DLength18_15Test (3 ms)
+28: [----------] 1 test from FFTTest (3 ms total)
 28: 
 28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/0
@@ -14584,11 +14617,11 @@
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/1
 28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/2
-28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms)
+28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/3
-28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (0 ms)
+28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/4
-28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (0 ms)
+28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/0
 28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/1
@@ -14596,22 +14629,22 @@
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/2
 28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/3
-28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/3 (2 ms)
+28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/3 (4 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/4
-28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/4 (2 ms)
-28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (8 ms total)
+28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/4 (6 ms)
+28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (19 ms total)
 28: 
 28: [----------] 2 tests from Works/ParameterizedFFTTest3D
 28: [ RUN      ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9
-28: [       OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms)
+28: [       OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms)
 28: [ RUN      ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10
-28: [       OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms)
-28: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total)
+28: [       OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms)
+28: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total)
 28: 
 28: [----------] Global test environment tear-down
-28: [==========] 15 tests from 4 test suites ran. (18 ms total)
+28: [==========] 15 tests from 4 test suites ran. (43 ms total)
 28: [  PASSED  ] 15 tests.
-28/87 Test #28: FFTUnitTests ..............................   Passed    0.04 sec
+28/87 Test #28: FFTUnitTests ..............................   Passed    0.08 sec
 test 29
       Start 29: GpuUtilsUnitTests
 
@@ -14835,12 +14868,12 @@
 30: [ RUN      ] HardwareTopologyTest.Execute
 30: [       OK ] HardwareTopologyTest.Execute (14 ms)
 30: [ RUN      ] HardwareTopologyTest.HwlocExecute
-30: [       OK ] HardwareTopologyTest.HwlocExecute (14 ms)
+30: [       OK ] HardwareTopologyTest.HwlocExecute (13 ms)
 30: [ RUN      ] HardwareTopologyTest.ProcessorSelfconsistency
-30: [       OK ] HardwareTopologyTest.ProcessorSelfconsistency (11 ms)
+30: [       OK ] HardwareTopologyTest.ProcessorSelfconsistency (13 ms)
 30: [ RUN      ] HardwareTopologyTest.NumaCacheSelfconsistency
-30: [       OK ] HardwareTopologyTest.NumaCacheSelfconsistency (10 ms)
-30: [----------] 4 tests from HardwareTopologyTest (50 ms total)
+30: [       OK ] HardwareTopologyTest.NumaCacheSelfconsistency (11 ms)
+30: [----------] 4 tests from HardwareTopologyTest (52 ms total)
 30: 
 30: [----------] 1 test from DevicesManagerTest
 30: [ RUN      ] DevicesManagerTest.Serialization
@@ -14858,7 +14891,7 @@
 30: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms)
 30: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4
 30: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms)
-30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total)
+30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (4 ms total)
 30: 
 30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest
 30: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0
@@ -14893,10 +14926,10 @@
 30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest
 30: [ RUN      ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0
 30: [       OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms)
-30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total)
+30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (3 ms total)
 30: 
 30: [----------] Global test environment tear-down
-30: [==========] 21 tests from 9 test suites ran. (66 ms total)
+30: [==========] 21 tests from 9 test suites ran. (69 ms total)
 30: [  PASSED  ] 21 tests.
 30/87 Test #30: HardwareUnitTests .........................   Passed    0.09 sec
 test 31
@@ -14997,9 +15030,9 @@
 31: [ RUN      ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect
 31: [       OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms)
 31: [ RUN      ] DensitySimilarityTest.CrossCorrelationIsOne
-31: [       OK ] DensitySimilarityTest.CrossCorrelationIsOne (30 ms)
+31: [       OK ] DensitySimilarityTest.CrossCorrelationIsOne (33 ms)
 31: [ RUN      ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated
-31: [       OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (21 ms)
+31: [       OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (25 ms)
 31: [ RUN      ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated
 31: [       OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms)
 31: [ RUN      ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect
@@ -15008,7 +15041,7 @@
 31: [       OK ] DensitySimilarityTest.NormalizationCorrect (0 ms)
 31: [ RUN      ] DensitySimilarityTest.NormalizationAllNonPositive
 31: [       OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms)
-31: [----------] 14 tests from DensitySimilarityTest (54 ms total)
+31: [----------] 14 tests from DensitySimilarityTest (61 ms total)
 31: 
 31: [----------] 6 tests from StructureSimilarityTest
 31: [ RUN      ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD
@@ -15291,10 +15324,10 @@
 31: 
 31: [----------] 2 tests from NelderMead
 31: [ RUN      ] NelderMead.Optimizes2DFunctionCorrectly
-31: [       OK ] NelderMead.Optimizes2DFunctionCorrectly (16 ms)
+31: [       OK ] NelderMead.Optimizes2DFunctionCorrectly (17 ms)
 31: [ RUN      ] NelderMead.Optimizes3DFunctorCorrectly
 31: [       OK ] NelderMead.Optimizes3DFunctorCorrectly (0 ms)
-31: [----------] 2 tests from NelderMead (16 ms total)
+31: [----------] 2 tests from NelderMead (17 ms total)
 31: 
 31: [----------] 11 tests from PaddedVectorTest/0, where TypeParam = std::allocator<int>
 31: [ RUN      ] PaddedVectorTest/0.DefaultConstructorWorks
@@ -15630,9 +15663,9 @@
 31: [----------] 40 tests from RVecTest (0 ms total)
 31: 
 31: [----------] Global test environment tear-down
-31: [==========] 304 tests from 38 test suites ran. (74 ms total)
+31: [==========] 304 tests from 38 test suites ran. (83 ms total)
 31: [  PASSED  ] 304 tests.
-31/87 Test #31: MathUnitTests .............................   Passed    0.10 sec
+31/87 Test #31: MathUnitTests .............................   Passed    0.11 sec
 test 32
       Start 32: MdrunUtilityUnitTests
 
@@ -15689,12 +15722,12 @@
 32: [ RUN      ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing
 32: NOTE: Affinity setting for 1/2 threads failed.
 32: [       OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms)
-32: [----------] 17 tests from ThreadAffinityTest (4 ms total)
+32: [----------] 17 tests from ThreadAffinityTest (2 ms total)
 32: 
 32: [----------] Global test environment tear-down
-32: [==========] 21 tests from 2 test suites ran. (4 ms total)
+32: [==========] 21 tests from 2 test suites ran. (2 ms total)
 32: [  PASSED  ] 21 tests.
-32/87 Test #32: MdrunUtilityUnitTests .....................   Passed    0.03 sec
+32/87 Test #32: MdrunUtilityUnitTests .....................   Passed    0.02 sec
 test 33
       Start 33: MdrunUtilityMpiUnitTests
 
@@ -15705,7 +15738,7 @@
 33: [----------] Global test environment set-up.
 33: [----------] 6 tests from ThreadAffinityMultiRankTest
 33: [ RUN      ] ThreadAffinityMultiRankTest.PinsWholeNode
-33: [       OK ] ThreadAffinityMultiRankTest.PinsWholeNode (3 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.PinsWholeNode (2 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride
 33: [       OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (2 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.PinsTwoNodes
@@ -15713,9 +15746,9 @@
 33: [ RUN      ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled
 33: [       OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto
-33: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (1 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce
-33: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (1 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms)
 33: [----------] 6 tests from ThreadAffinityMultiRankTest (9 ms total)
 33: 
 33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest
@@ -15736,7 +15769,7 @@
 33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (9 ms total)
 33: 
 33: [----------] Global test environment tear-down
-33: [==========] 13 tests from 2 test suites ran. (19 ms total)
+33: [==========] 13 tests from 2 test suites ran. (18 ms total)
 33: [  PASSED  ] 13 tests.
 33/87 Test #33: MdrunUtilityMpiUnitTests ..................   Passed    0.04 sec
 test 34
@@ -15870,7 +15903,7 @@
 35: [ RUN      ] CheckpointDataTest.SingleDataTest
 35: [       OK ] CheckpointDataTest.SingleDataTest (1 ms)
 35: [ RUN      ] CheckpointDataTest.MultiDataTest
-35: [       OK ] CheckpointDataTest.MultiDataTest (7 ms)
+35: [       OK ] CheckpointDataTest.MultiDataTest (6 ms)
 35: [----------] 2 tests from CheckpointDataTest (8 ms total)
 35: 
 35: [----------] 7 tests from ForceBuffers
@@ -16060,7 +16093,7 @@
 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total)
 35: 
 35: [----------] Global test environment tear-down
-35: [==========] 97 tests from 7 test suites ran. (12 ms total)
+35: [==========] 97 tests from 7 test suites ran. (10 ms total)
 35: [  PASSED  ] 97 tests.
 35/87 Test #35: MdtypesUnitTest ...........................   Passed    0.04 sec
 test 36
@@ -16278,14 +16311,14 @@
 37: [ RUN      ] OptionsAssignerDoubleTest.StoresSingleValue
 37: [       OK ] OptionsAssignerDoubleTest.StoresSingleValue (0 ms)
 37: [ RUN      ] OptionsAssignerDoubleTest.StoresValueFromFloat
-37: [       OK ] OptionsAssignerDoubleTest.StoresValueFromFloat (1 ms)
+37: [       OK ] OptionsAssignerDoubleTest.StoresValueFromFloat (0 ms)
 37: [ RUN      ] OptionsAssignerDoubleTest.HandlesEmptyValue
 37: [       OK ] OptionsAssignerDoubleTest.HandlesEmptyValue (0 ms)
 37: [ RUN      ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue
 37: [       OK ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue (0 ms)
 37: [ RUN      ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue
 37: [       OK ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue (0 ms)
-37: [----------] 5 tests from OptionsAssignerDoubleTest (1 ms total)
+37: [----------] 5 tests from OptionsAssignerDoubleTest (0 ms total)
 37: 
 37: [----------] 9 tests from OptionsAssignerStringTest
 37: [ RUN      ] OptionsAssignerStringTest.StoresSingleValue
@@ -16413,10 +16446,10 @@
 37: [       OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms)
 37: [ RUN      ] TreeValueSupportTest.SupportsEnumOption
 37: [       OK ] TreeValueSupportTest.SupportsEnumOption (0 ms)
-37: [----------] 7 tests from TreeValueSupportTest (1 ms total)
+37: [----------] 7 tests from TreeValueSupportTest (0 ms total)
 37: 
 37: [----------] Global test environment tear-down
-37: [==========] 111 tests from 18 test suites ran. (7 ms total)
+37: [==========] 111 tests from 18 test suites ran. (6 ms total)
 37: [  PASSED  ] 111 tests.
 37/87 Test #37: OptionsUnitTests ..........................   Passed    0.03 sec
 test 38
@@ -16681,22 +16714,22 @@
 41: [ RUN      ] SplineTableTest/0.Sinc
 41: [       OK ] SplineTableTest/0.Sinc (0 ms)
 41: [ RUN      ] SplineTableTest/0.LJ12
-41: [       OK ] SplineTableTest/0.LJ12 (11 ms)
+41: [       OK ] SplineTableTest/0.LJ12 (13 ms)
 41: [ RUN      ] SplineTableTest/0.PmeCorrection
 41: [       OK ] SplineTableTest/0.PmeCorrection (1 ms)
 41: [ RUN      ] SplineTableTest/0.HandlesIncorrectNumericalInput
 41: [       OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms)
 41: [ RUN      ] SplineTableTest/0.NumericalInputPmeCorr
-41: [       OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms)
+41: [       OK ] SplineTableTest/0.NumericalInputPmeCorr (1 ms)
 41: [ RUN      ] SplineTableTest/0.TwoFunctions
-41: [       OK ] SplineTableTest/0.TwoFunctions (16 ms)
+41: [       OK ] SplineTableTest/0.TwoFunctions (20 ms)
 41: [ RUN      ] SplineTableTest/0.ThreeFunctions
-41: [       OK ] SplineTableTest/0.ThreeFunctions (16 ms)
+41: [       OK ] SplineTableTest/0.ThreeFunctions (18 ms)
 41: [ RUN      ] SplineTableTest/0.Simd
 41: [       OK ] SplineTableTest/0.Simd (3 ms)
 41: [ RUN      ] SplineTableTest/0.SimdTwoFunctions
-41: [       OK ] SplineTableTest/0.SimdTwoFunctions (11 ms)
-41: [----------] 10 tests from SplineTableTest/0 (63 ms total)
+41: [       OK ] SplineTableTest/0.SimdTwoFunctions (12 ms)
+41: [----------] 10 tests from SplineTableTest/0 (73 ms total)
 41: 
 41: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable
 41: [ RUN      ] SplineTableTest/1.HandlesIncorrectInput
@@ -16722,9 +16755,9 @@
 41: [----------] 10 tests from SplineTableTest/1 (8 ms total)
 41: 
 41: [----------] Global test environment tear-down
-41: [==========] 20 tests from 2 test suites ran. (71 ms total)
+41: [==========] 20 tests from 2 test suites ran. (82 ms total)
 41: [  PASSED  ] 20 tests.
-41/87 Test #41: TableUnitTests ............................   Passed    0.09 sec
+41/87 Test #41: TableUnitTests ............................   Passed    0.10 sec
 test 42
       Start 42: TaskAssignmentUnitTests
 
@@ -17148,10 +17181,10 @@
 44: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms)
 44: [ RUN      ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53
 44: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms)
-44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (15 ms total)
+44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (14 ms total)
 44: 
 44: [----------] Global test environment tear-down
-44: [==========] 153 tests from 10 test suites ran. (34 ms total)
+44: [==========] 153 tests from 10 test suites ran. (33 ms total)
 44: [  PASSED  ] 153 tests.
 44: 
 44:   YOU HAVE 1 DISABLED TEST
@@ -17624,7 +17657,7 @@
 46: [ RUN      ] SimdMathTest.sin
 46: [       OK ] SimdMathTest.sin (1 ms)
 46: [ RUN      ] SimdMathTest.cos
-46: [       OK ] SimdMathTest.cos (1 ms)
+46: [       OK ] SimdMathTest.cos (0 ms)
 46: [ RUN      ] SimdMathTest.tan
 46: [       OK ] SimdMathTest.tan (1 ms)
 46: [ RUN      ] SimdMathTest.asin
@@ -17636,7 +17669,7 @@
 46: [ RUN      ] SimdMathTest.atan2
 46: [       OK ] SimdMathTest.atan2 (0 ms)
 46: [ RUN      ] SimdMathTest.pmeForceCorrection
-46: [       OK ] SimdMathTest.pmeForceCorrection (1 ms)
+46: [       OK ] SimdMathTest.pmeForceCorrection (0 ms)
 46: [ RUN      ] SimdMathTest.pmePotentialCorrection
 46: [       OK ] SimdMathTest.pmePotentialCorrection (0 ms)
 46: [ RUN      ] SimdMathTest.invsqrtSingleAccuracy
@@ -17650,9 +17683,9 @@
 46: [ RUN      ] SimdMathTest.invSingleAccuracy
 46: [       OK ] SimdMathTest.invSingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.cbrtSingleAccuracy
-46: [       OK ] SimdMathTest.cbrtSingleAccuracy (1 ms)
+46: [       OK ] SimdMathTest.cbrtSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.invcbrtSingleAccuracy
-46: [       OK ] SimdMathTest.invcbrtSingleAccuracy (2 ms)
+46: [       OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.log2SingleAccuracy
 46: [       OK ] SimdMathTest.log2SingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.logSingleAccuracy
@@ -17674,11 +17707,11 @@
 46: [ RUN      ] SimdMathTest.erfcSingleAccuracy
 46: [       OK ] SimdMathTest.erfcSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.sinSingleAccuracy
-46: [       OK ] SimdMathTest.sinSingleAccuracy (1 ms)
+46: [       OK ] SimdMathTest.sinSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.cosSingleAccuracy
-46: [       OK ] SimdMathTest.cosSingleAccuracy (1 ms)
+46: [       OK ] SimdMathTest.cosSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.tanSingleAccuracy
-46: [       OK ] SimdMathTest.tanSingleAccuracy (1 ms)
+46: [       OK ] SimdMathTest.tanSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.asinSingleAccuracy
 46: [       OK ] SimdMathTest.asinSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.acosSingleAccuracy
@@ -17691,7 +17724,7 @@
 46: [       OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.pmePotentialCorrectionSingleAccuracy
 46: [       OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms)
-46: [----------] 56 tests from SimdMathTest (43 ms total)
+46: [----------] 56 tests from SimdMathTest (37 ms total)
 46: 
 46: [----------] 1 test from EmptyArrayRefTest
 46: [ RUN      ] EmptyArrayRefTest.IsEmpty
@@ -17843,7 +17876,7 @@
 46: [----------] 1 test from Simd4VectorOperationsTest (0 ms total)
 46: 
 46: [----------] Global test environment tear-down
-46: [==========] 288 tests from 22 test suites ran. (46 ms total)
+46: [==========] 288 tests from 22 test suites ran. (39 ms total)
 46: [  PASSED  ] 288 tests.
 46/87 Test #46: SimdUnitTests .............................   Passed    0.07 sec
 test 47
@@ -17934,7 +17967,7 @@
 48: Now printing out rotamer occupancies...
 48: Now calculating Chi product trajectories...
 48: 
Printing chiproductLYS1.xvg    and histo-chiprodLYS1.xvg  
Printing chiproductVAL2.xvg    and histo-chiprodVAL2.xvg  
Printing chiproductPHE3.xvg    and histo-chiprodPHE3.xvg  
Printing chiproductARG5.xvg    and histo-chiprodARG5.xvg  
Printing chiproductCYS6.xvg    and histo-chiprodCYS6.xvg  
Printing chiproductGLU7.xvg    and histo-chiprodGLU7.xvg  
Printing chiproductLEU8.xvg    and histo-chiprodLEU8.xvg  
-48: [       OK ] GmxChiTest.gmxchiWorksWithAll (432 ms)
+48: [       OK ] GmxChiTest.gmxchiWorksWithAll (438 ms)
 48: [ RUN      ] GmxChiTest.gmxchiWorksWithr0AndrN
 48: Analyzing from residue 2 to residue 6
 48: 5 residues with dihedrals found
@@ -17949,8 +17982,8 @@
 48: Now printing out rotamer occupancies...
 48: Now calculating Chi product trajectories...
 48: 
Printing chiproductVAL2.xvg    and histo-chiprodVAL2.xvg  
Printing chiproductPHE3.xvg    and histo-chiprodPHE3.xvg  
Printing chiproductARG5.xvg    and histo-chiprodARG5.xvg  
Printing chiproductCYS6.xvg    and histo-chiprodCYS6.xvg  
-48: [       OK ] GmxChiTest.gmxchiWorksWithr0AndrN (196 ms)
-48: [----------] 2 tests from GmxChiTest (696 ms total)
+48: [       OK ] GmxChiTest.gmxchiWorksWithr0AndrN (198 ms)
+48: [----------] 2 tests from GmxChiTest (706 ms total)
 48: 
 48: [----------] 10 tests from MindistTest
 48: [ RUN      ] MindistTest.mindistWorksWithSingleAtoms
@@ -18265,9 +18298,9 @@
 48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (10 ms total)
 48: 
 48: [----------] Global test environment tear-down
-48: [==========] 31 tests from 4 test suites ran. (717 ms total)
+48: [==========] 31 tests from 4 test suites ran. (727 ms total)
 48: [  PASSED  ] 31 tests.
-48/87 Test #48: GmxAnaTest ................................   Passed    0.74 sec
+48/87 Test #48: GmxAnaTest ................................   Passed    0.75 sec
 test 49
       Start 49: GmxPreprocessTests
 
@@ -18282,7 +18315,7 @@
 49: [ RUN      ] GenconfTest.nbox_norenumber_Works
 49: [       OK ] GenconfTest.nbox_norenumber_Works (0 ms)
 49: [ RUN      ] GenconfTest.nbox_dist_Works
-49: [       OK ] GenconfTest.nbox_dist_Works (1 ms)
+49: [       OK ] GenconfTest.nbox_dist_Works (0 ms)
 49: [ RUN      ] GenconfTest.nbox_rot_Works
 49: center of geometry: 1.733667, 1.477000, 0.905167
 49: center of geometry: 1.733667, 1.477000, 0.905167
@@ -18347,7 +18380,7 @@
 49: Replacing solvent molecule 155 (atom 465) with CL
 49: Replacing solvent molecule 99 (atom 297) with CL
 49: 
-49: Setting the LD random seed to -303072269
+49: Setting the LD random seed to -33579281
 49: 
 49: Generated 331705 of the 331705 non-bonded parameter combinations
 49: 
@@ -18365,7 +18398,7 @@
 49: Will try to add 4 NA ions and 4 CL ions.
 49: Select a continuous group of solvent molecules
 49: Selected 1: 'Water'
-49: [       OK ] GenionTest.HighConcentrationIonPlacement (187 ms)
+49: [       OK ] GenionTest.HighConcentrationIonPlacement (195 ms)
 49: [ RUN      ] GenionTest.NoIonPlacement
 49: 
 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]:
@@ -18397,7 +18430,7 @@
 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 49: No ions to add, will just copy input configuration.
-49: Setting the LD random seed to -825633046
+49: Setting the LD random seed to -1611203915
 49: 
 49: Generated 331705 of the 331705 non-bonded parameter combinations
 49: 
@@ -18412,8 +18445,8 @@
 49: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 49: 
 49: This run will generate roughly 0 Mb of data
-49: [       OK ] GenionTest.NoIonPlacement (134 ms)
-49: [----------] 2 tests from GenionTest (321 ms total)
+49: [       OK ] GenionTest.NoIonPlacement (135 ms)
+49: [----------] 2 tests from GenionTest (331 ms total)
 49: 
 49: [----------] 1 test from GenRestrTest
 49: [ RUN      ] GenRestrTest.SimpleRestraintsGenerated
@@ -18501,7 +18534,7 @@
 49: 
 49: There were 2 NOTEs
 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-49: Setting the LD random seed to -336749057
+49: Setting the LD random seed to -1610629299
 49: 
 49: Generated 10 of the 10 non-bonded parameter combinations
 49: 
@@ -18509,7 +18542,7 @@
 49: 
 49: Excluding 0 bonded neighbours molecule type 'A'
 49: 
-49: Setting gen_seed to 2102378469
+49: Setting gen_seed to -139205121
 49: 
 49: Velocities were taken from a Maxwell distribution at 300 K
 49: Analysing residue names:
@@ -18696,7 +18729,7 @@
 49: 
 49: Output configuration contains 6 atoms in 3 residues
 49: [       OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms)
-49: [----------] 5 tests from InsertMoleculesTest (6 ms total)
+49: [----------] 5 tests from InsertMoleculesTest (5 ms total)
 49: 
 49: [----------] 3 tests from MassRepartitioning
 49: [ RUN      ] MassRepartitioning.ValidCaseWorks
@@ -18740,7 +18773,7 @@
 49: 
 49: [       OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms)
 49: [ RUN      ] GetIrTest.RejectsValueWithoutKey
-49: [       OK ] GetIrTest.RejectsValueWithoutKey (8 ms)
+49: [       OK ] GetIrTest.RejectsValueWithoutKey (5 ms)
 49: [ RUN      ] GetIrTest.RejectsEmptyKeyAndEmptyValue
 49: [       OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (8 ms)
 49: [ RUN      ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment
@@ -18867,7 +18900,7 @@
 49: 
 49: [       OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms)
 49: [ RUN      ] GetIrTest.RejectsDuplicateOldAndNewKeys
-49: [       OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (4 ms)
+49: [       OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (3 ms)
 49: [ RUN      ] GetIrTest.AcceptsImplicitSolventNo
 49: 
 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]:
@@ -18883,7 +18916,7 @@
 49:   For a correct single-point energy evaluation with nsteps = 0, use
 49:   continuation = yes to avoid constraining the input coordinates.
 49: 
-49: [       OK ] GetIrTest.AcceptsMimic (2 ms)
+49: [       OK ] GetIrTest.AcceptsMimic (1 ms)
 49: [ RUN      ] GetIrTest.AcceptsTransformationCoord
 49: 
 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]:
@@ -18897,7 +18930,7 @@
 49:   For a correct single-point energy evaluation with nsteps = 0, use
 49:   continuation = yes to avoid constraining the input coordinates.
 49: 
-49: [       OK ] GetIrTest.AcceptsTransformationCoord (2 ms)
+49: [       OK ] GetIrTest.AcceptsTransformationCoord (1 ms)
 49: [ RUN      ] GetIrTest.InvalidTransformationCoordWithConstraint
 49: 
 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]:
@@ -19003,7 +19036,7 @@
 49: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms)
 49: [ RUN      ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta
 49: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms)
-49: [----------] 35 tests from GetIrTest (84 ms total)
+49: [----------] 35 tests from GetIrTest (74 ms total)
 49: 
 49: [----------] 6 tests from SolvateTest
 49: [ RUN      ] SolvateTest.cs_box_Works
@@ -19425,7 +19458,7 @@
 49:     box volume  : 338.10               (nm^3)
 49:     shift       :  0.212  1.187  3.527 (nm)
 49: new center      :  4.028  2.819  3.723 (nm)
-49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (1 ms)
+49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms)
 49: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenter/1
 49: Note that major changes are planned in future for editconf, to improve usability and utility.
 49: Read 252 atoms
@@ -19629,7 +19662,7 @@
 49: WARNING: No boxtype specified - distance condition applied in each dimension.
 49: If the molecule rotates the actual distance will be smaller. You might want
 49: to use a cubic box instead, or why not try a dodecahedron today?
-49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (0 ms)
+49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (1 ms)
 49: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5
 49: Note that major changes are planned in future for editconf, to improve usability and utility.
 49: Read 252 atoms
@@ -19919,7 +19952,7 @@
 49: [----------] 16 tests from CorrectVelocity/MaxwellTest (7 ms total)
 49: 
 49: [----------] Global test environment tear-down
-49: [==========] 138 tests from 13 test suites ran. (570 ms total)
+49: [==========] 138 tests from 13 test suites ran. (569 ms total)
 49: [  PASSED  ] 138 tests.
 49/87 Test #49: GmxPreprocessTests ........................   Passed    0.59 sec
 test 50
@@ -20010,7 +20043,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (40 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (45 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20093,7 +20126,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (32 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20172,7 +20205,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20253,7 +20286,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20336,7 +20369,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20505,7 +20538,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20587,7 +20620,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20757,7 +20790,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20837,7 +20870,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20920,7 +20953,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20999,7 +21032,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21080,7 +21113,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21163,7 +21196,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21246,7 +21279,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21332,7 +21365,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21414,7 +21447,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21584,7 +21617,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21664,7 +21697,7 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21747,7 +21780,7 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21907,7 +21940,7 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21990,7 +22023,7 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -22159,7 +22192,7 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -22241,7 +22274,7 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -22411,13 +22444,13 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms)
-50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (728 ms total)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms)
+50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (773 ms total)
 50: 
 50: [----------] Global test environment tear-down
-50: [==========] 30 tests from 1 test suite ran. (728 ms total)
+50: [==========] 30 tests from 1 test suite ran. (773 ms total)
 50: [  PASSED  ] 30 tests.
-50/87 Test #50: Pdb2gmx1Test ..............................   Passed    0.75 sec
+50/87 Test #50: Pdb2gmx1Test ..............................   Passed    0.80 sec
 test 51
       Start 51: Pdb2gmx2Test
 
@@ -22642,7 +22675,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (55 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (50 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -22861,7 +22894,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (34 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -23076,7 +23109,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (38 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -23293,7 +23326,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -23731,7 +23764,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -25918,7 +25951,7 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -26801,7 +26834,7 @@
 51: 
 51: 		--------- ETON ESAELP ------------
 51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms)
-51: [----------] 20 tests from G43a1/Pdb2gmxTest (516 ms total)
+51: [----------] 20 tests from G43a1/Pdb2gmxTest (508 ms total)
 51: 
 51: [----------] 20 tests from G53a6/Pdb2gmxTest
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
@@ -27258,7 +27291,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -27939,7 +27972,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -28168,7 +28201,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -29545,7 +29578,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -30226,7 +30259,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -31378,12 +31411,12 @@
 51: 
 51: 		--------- ETON ESAELP ------------
 51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms)
-51: [----------] 20 tests from G53a6/Pdb2gmxTest (489 ms total)
+51: [----------] 20 tests from G53a6/Pdb2gmxTest (492 ms total)
 51: 
 51: [----------] Global test environment tear-down
-51: [==========] 40 tests from 2 test suites ran. (1006 ms total)
+51: [==========] 40 tests from 2 test suites ran. (1001 ms total)
 51: [  PASSED  ] 40 tests.
-51/87 Test #51: Pdb2gmx2Test ..............................   Passed    1.03 sec
+51/87 Test #51: Pdb2gmx2Test ..............................   Passed    1.02 sec
 test 52
       Start 52: Pdb2gmx3Test
 
@@ -31483,7 +31516,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (56 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b
@@ -31577,7 +31610,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (36 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b
@@ -31667,7 +31700,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b
@@ -31759,7 +31792,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b
@@ -31853,7 +31886,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b
@@ -32137,7 +32170,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b
@@ -32329,8 +32362,8 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (57 ms)
-52: [----------] 10 tests from Amber/Pdb2gmxTest (292 ms total)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms)
+52: [----------] 10 tests from Amber/Pdb2gmxTest (346 ms total)
 52: 
 52: [----------] 1 test from AmberTip4p/Pdb2gmxTest
 52: [ RUN      ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full
@@ -32610,7 +32643,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -32994,7 +33027,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (9 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -33596,7 +33629,7 @@
 52: 
 52: 		--------- ETON ESAELP ------------
 52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms)
-52: [----------] 12 tests from Charmm/Pdb2gmxTest (284 ms total)
+52: [----------] 12 tests from Charmm/Pdb2gmxTest (287 ms total)
 52: 
 52: [----------] 8 tests from ChainSep/Pdb2gmxTest
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file
@@ -33710,7 +33743,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (19 ms)
+52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (20 ms)
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -33904,7 +33937,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (16 ms)
+52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (17 ms)
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -34210,7 +34243,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms)
+52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms)
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -34328,7 +34361,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms)
+52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms)
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -34672,7 +34705,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms)
+52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms)
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -34824,7 +34857,7 @@
 52: 
 52: 		--------- ETON ESAELP ------------
 52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms)
-52: [----------] 8 tests from ChainSep/Pdb2gmxTest (147 ms total)
+52: [----------] 8 tests from ChainSep/Pdb2gmxTest (149 ms total)
 52: 
 52: [----------] 4 tests from ChainChanges/Pdb2gmxTest
 52: [ RUN      ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file
@@ -35110,7 +35143,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (11 ms)
+52: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms)
 52: [ RUN      ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -35395,7 +35428,7 @@
 52: 
 52: 		--------- ETON ESAELP ------------
 52: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms)
-52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (48 ms total)
+52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (49 ms total)
 52: 
 52: [----------] 4 tests from Cyclic/Pdb2gmxTest
 52: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file
@@ -35652,7 +35685,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (164 ms)
+52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (168 ms)
 52: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -35919,7 +35952,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (266 ms)
+52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (270 ms)
 52: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -36007,12 +36040,12 @@
 52: 
 52: 		--------- ETON ESAELP ------------
 52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (45 ms)
-52: [----------] 4 tests from Cyclic/Pdb2gmxTest (521 ms total)
+52: [----------] 4 tests from Cyclic/Pdb2gmxTest (530 ms total)
 52: 
 52: [----------] Global test environment tear-down
-52: [==========] 39 tests from 6 test suites ran. (1305 ms total)
+52: [==========] 39 tests from 6 test suites ran. (1374 ms total)
 52: [  PASSED  ] 39 tests.
-52/87 Test #52: Pdb2gmx3Test ..............................   Passed    1.32 sec
+52/87 Test #52: Pdb2gmx3Test ..............................   Passed    1.40 sec
 test 53
       Start 53: CorrelationsTest
 
@@ -36023,26 +36056,26 @@
 53: [----------] Global test environment set-up.
 53: [----------] 10 tests from AutocorrTest
 53: [ RUN      ] AutocorrTest.EacNormal
-53: [       OK ] AutocorrTest.EacNormal (13 ms)
+53: [       OK ] AutocorrTest.EacNormal (11 ms)
 53: [ RUN      ] AutocorrTest.EacNoNormalize
-53: [       OK ] AutocorrTest.EacNoNormalize (10 ms)
+53: [       OK ] AutocorrTest.EacNoNormalize (8 ms)
 53: [ RUN      ] AutocorrTest.EacCos
-53: [       OK ] AutocorrTest.EacCos (19 ms)
+53: [       OK ] AutocorrTest.EacCos (17 ms)
 53: [ RUN      ] AutocorrTest.EacVector
-53: [       OK ] AutocorrTest.EacVector (38 ms)
+53: [       OK ] AutocorrTest.EacVector (27 ms)
 53: [ RUN      ] AutocorrTest.EacRcross
 53: [       OK ] AutocorrTest.EacRcross (1 ms)
 53: [ RUN      ] AutocorrTest.EacP0
-53: [       OK ] AutocorrTest.EacP0 (30 ms)
+53: [       OK ] AutocorrTest.EacP0 (29 ms)
 53: [ RUN      ] AutocorrTest.EacP1
-53: [       OK ] AutocorrTest.EacP1 (29 ms)
+53: [       OK ] AutocorrTest.EacP1 (31 ms)
 53: [ RUN      ] AutocorrTest.EacP2
-53: [       OK ] AutocorrTest.EacP2 (58 ms)
+53: [       OK ] AutocorrTest.EacP2 (62 ms)
 53: [ RUN      ] AutocorrTest.EacP3
 53: [       OK ] AutocorrTest.EacP3 (5 ms)
 53: [ RUN      ] AutocorrTest.EacP4
 53: [       OK ] AutocorrTest.EacP4 (30 ms)
-53: [----------] 10 tests from AutocorrTest (240 ms total)
+53: [----------] 10 tests from AutocorrTest (225 ms total)
 53: 
 53: [----------] 10 tests from ExpfitTest
 53: [ RUN      ] ExpfitTest.EffnEXP1
@@ -36050,7 +36083,7 @@
 53: [ RUN      ] ExpfitTest.EffnEXP2
 53: [       OK ] ExpfitTest.EffnEXP2 (1 ms)
 53: [ RUN      ] ExpfitTest.EffnEXPEXP
-53: [       OK ] ExpfitTest.EffnEXPEXP (1 ms)
+53: [       OK ] ExpfitTest.EffnEXPEXP (2 ms)
 53: [ RUN      ] ExpfitTest.EffnEXP5
 53: [       OK ] ExpfitTest.EffnEXP5 (5 ms)
 53: [ RUN      ] ExpfitTest.EffnEXP7
@@ -36065,7 +36098,7 @@
 53: [       OK ] ExpfitTest.EffnVAC (7 ms)
 53: [ RUN      ] ExpfitTest.EffnPRES
 53: [       OK ] ExpfitTest.EffnPRES (12 ms)
-53: [----------] 10 tests from ExpfitTest (58 ms total)
+53: [----------] 10 tests from ExpfitTest (57 ms total)
 53: 
 53: [----------] 1 test from ManyAutocorrelationTest
 53: [ RUN      ] ManyAutocorrelationTest.Empty
@@ -36073,9 +36106,9 @@
 53: [----------] 1 test from ManyAutocorrelationTest (0 ms total)
 53: 
 53: [----------] Global test environment tear-down
-53: [==========] 21 tests from 3 test suites ran. (306 ms total)
+53: [==========] 21 tests from 3 test suites ran. (289 ms total)
 53: [  PASSED  ] 21 tests.
-53/87 Test #53: CorrelationsTest ..........................   Passed    0.33 sec
+53/87 Test #53: CorrelationsTest ..........................   Passed    0.30 sec
 test 54
       Start 54: AnalysisDataUnitTests
 
@@ -36110,7 +36143,7 @@
 54: [       OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms)
 54: [ RUN      ] AnalysisDataCommonTest/0.LimitedStorageWorks
 54: [       OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms)
-54: [----------] 8 tests from AnalysisDataCommonTest/0 (2 ms total)
+54: [----------] 8 tests from AnalysisDataCommonTest/0 (3 ms total)
 54: 
 54: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData
 54: [ RUN      ] AnalysisDataCommonTest/1.CallsModuleCorrectly
@@ -36129,7 +36162,7 @@
 54: [       OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms)
 54: [ RUN      ] AnalysisDataCommonTest/1.LimitedStorageWorks
 54: [       OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms)
-54: [----------] 8 tests from AnalysisDataCommonTest/1 (2 ms total)
+54: [----------] 8 tests from AnalysisDataCommonTest/1 (3 ms total)
 54: 
 54: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData
 54: [ RUN      ] AnalysisDataCommonTest/2.CallsModuleCorrectly
@@ -36148,7 +36181,7 @@
 54: [       OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms)
 54: [ RUN      ] AnalysisDataCommonTest/2.LimitedStorageWorks
 54: [       OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms)
-54: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total)
+54: [----------] 8 tests from AnalysisDataCommonTest/2 (3 ms total)
 54: 
 54: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData
 54: [ RUN      ] AnalysisDataCommonTest/3.CallsModuleCorrectly
@@ -36167,7 +36200,7 @@
 54: [       OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms)
 54: [ RUN      ] AnalysisDataCommonTest/3.LimitedStorageWorks
 54: [       OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms)
-54: [----------] 8 tests from AnalysisDataCommonTest/3 (2 ms total)
+54: [----------] 8 tests from AnalysisDataCommonTest/3 (3 ms total)
 54: 
 54: [----------] 4 tests from AnalysisArrayDataTest
 54: [ RUN      ] AnalysisArrayDataTest.CallsModuleCorrectly
@@ -36193,7 +36226,7 @@
 54: [       OK ] AverageModuleTest.CanCustomizeXAxis (0 ms)
 54: [ RUN      ] AverageModuleTest.CanCustomizeNonUniformXAxis
 54: [       OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms)
-54: [----------] 6 tests from AverageModuleTest (3 ms total)
+54: [----------] 6 tests from AverageModuleTest (4 ms total)
 54: 
 54: [----------] 2 tests from FrameAverageModuleTest
 54: [ RUN      ] FrameAverageModuleTest.BasicTest
@@ -36221,19 +36254,19 @@
 54: 
 54: [----------] 2 tests from SimpleHistogramModuleTest
 54: [ RUN      ] SimpleHistogramModuleTest.ComputesCorrectly
-54: [       OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms)
+54: [       OK ] SimpleHistogramModuleTest.ComputesCorrectly (1 ms)
 54: [ RUN      ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll
 54: [       OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (1 ms)
-54: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total)
+54: [----------] 2 tests from SimpleHistogramModuleTest (2 ms total)
 54: 
 54: [----------] 3 tests from WeightedHistogramModuleTest
 54: [ RUN      ] WeightedHistogramModuleTest.ComputesCorrectly
-54: [       OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms)
+54: [       OK ] WeightedHistogramModuleTest.ComputesCorrectly (1 ms)
 54: [ RUN      ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll
-54: [       OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms)
+54: [       OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (1 ms)
 54: [ RUN      ] WeightedHistogramModuleTest.HandlesMultipleDataSets
-54: [       OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms)
-54: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total)
+54: [       OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms)
+54: [----------] 3 tests from WeightedHistogramModuleTest (3 ms total)
 54: 
 54: [----------] 3 tests from BinAverageModuleTest
 54: [ RUN      ] BinAverageModuleTest.ComputesCorrectly
@@ -36246,14 +36279,14 @@
 54: 
 54: [----------] 4 tests from AbstractAverageHistogramTest
 54: [ RUN      ] AbstractAverageHistogramTest.ClonesCorrectly
-54: [       OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms)
+54: [       OK ] AbstractAverageHistogramTest.ClonesCorrectly (1 ms)
 54: [ RUN      ] AbstractAverageHistogramTest.ComputesCumulativeHistogram
 54: [       OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms)
 54: [ RUN      ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth
 54: [       OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms)
 54: [ RUN      ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins
 54: [       OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms)
-54: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total)
+54: [----------] 4 tests from AbstractAverageHistogramTest (3 ms total)
 54: 
 54: [----------] 3 tests from LifetimeModuleTest
 54: [ RUN      ] LifetimeModuleTest.BasicTest
@@ -36265,9 +36298,9 @@
 54: [----------] 3 tests from LifetimeModuleTest (1 ms total)
 54: 
 54: [----------] Global test environment tear-down
-54: [==========] 69 tests from 14 test suites ran. (26 ms total)
+54: [==========] 69 tests from 14 test suites ran. (36 ms total)
 54: [  PASSED  ] 69 tests.
-54/87 Test #54: AnalysisDataUnitTests .....................   Passed    0.05 sec
+54/87 Test #54: AnalysisDataUnitTests .....................   Passed    0.06 sec
 test 55
       Start 55: CoordinateIOTests
 
@@ -36349,10 +36382,10 @@
 55:          be removed in a future GROMACS version. Please, consider
 55:          using another file format for your input.
 55: 
-55: [       OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (5 ms)
+55: [       OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (4 ms)
 55: [ RUN      ] TrajectoryFrameWriterTest.TNGOutputWorks
 55: [       OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms)
-55: [----------] 5 tests from TrajectoryFrameWriterTest (13 ms total)
+55: [----------] 5 tests from TrajectoryFrameWriterTest (12 ms total)
 55: 
 55: [----------] 5 tests from OutputAdapterContainer
 55: [ RUN      ] OutputAdapterContainer.MakeEmpty
@@ -36483,7 +36516,7 @@
 55:          be removed in a future GROMACS version. Please, consider
 55:          using another file format for your input.
 55: 
-55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms)
+55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (2 ms)
 55: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1
 55: 
 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -36507,7 +36540,7 @@
 55:          be removed in a future GROMACS version. Please, consider
 55:          using another file format for your input.
 55: 
-55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms)
+55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (2 ms)
 55: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3
 55: 
 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -36519,7 +36552,7 @@
 55:          be removed in a future GROMACS version. Please, consider
 55:          using another file format for your input.
 55: 
-55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (2 ms)
+55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms)
 55: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4
 55: 
 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -36531,7 +36564,7 @@
 55:          be removed in a future GROMACS version. Please, consider
 55:          using another file format for your input.
 55: 
-55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms)
+55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (2 ms)
 55: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5
 55: 
 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -36543,8 +36576,8 @@
 55:          be removed in a future GROMACS version. Please, consider
 55:          using another file format for your input.
 55: 
-55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (2 ms)
-55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (12 ms total)
+55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms)
+55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (13 ms total)
 55: 
 55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles
 55: [ RUN      ] ModuleSupported/SetAtomsSupportedFiles.Works/0
@@ -36558,7 +36591,7 @@
 55:          be removed in a future GROMACS version. Please, consider
 55:          using another file format for your input.
 55: 
-55: [       OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms)
+55: [       OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (2 ms)
 55: [ RUN      ] ModuleSupported/SetAtomsSupportedFiles.Works/1
 55: 
 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -36683,7 +36716,7 @@
 55:          using another file format for your input.
 55: 
 55: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (3 ms)
-55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (13 ms total)
+55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (14 ms total)
 55: 
 55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles
 55: [ RUN      ] ModuleSupported/SetVelocitySupportedFiles.Works/0
@@ -36861,7 +36894,7 @@
 55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (5 ms total)
 55: 
 55: [----------] Global test environment tear-down
-55: [==========] 67 tests from 20 test suites ran. (78 ms total)
+55: [==========] 67 tests from 20 test suites ran. (80 ms total)
 55: [  PASSED  ] 67 tests.
 55/87 Test #55: CoordinateIOTests .........................   Passed    0.10 sec
 test 56
@@ -36898,7 +36931,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesDihedrals (3 ms)
+56: [       OK ] AngleModuleTest.ComputesDihedrals (2 ms)
 56: [ RUN      ] AngleModuleTest.ComputesVectorPairAngles
 56: Analyzed topology coordinates
 56: 
@@ -36911,7 +36944,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesVectorPairAngles (3 ms)
+56: [       OK ] AngleModuleTest.ComputesVectorPairAngles (2 ms)
 56: [ RUN      ] AngleModuleTest.ComputesVectorPlanePairAngles
 56: Analyzed topology coordinates
 56: 
@@ -36937,7 +36970,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesPlaneZAxisAngles (3 ms)
+56: [       OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms)
 56: [ RUN      ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles
 56: Analyzed topology coordinates
 56: 
@@ -36978,7 +37011,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesMultipleAngles (3 ms)
+56: [       OK ] AngleModuleTest.ComputesMultipleAngles (2 ms)
 56: [ RUN      ] AngleModuleTest.HandlesDynamicSelections
 56: Analyzed topology coordinates
 56: 
@@ -36991,7 +37024,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.HandlesDynamicSelections (2 ms)
+56: [       OK ] AngleModuleTest.HandlesDynamicSelections (3 ms)
 56: [ RUN      ] AngleModuleTest.HandlesOneVsMultipleVectorAngles
 56: Analyzed topology coordinates
 56: 
@@ -37047,7 +37080,7 @@
 56: Total number of atoms in clusters =  8
 56: cmid: 2, cmax: 4, max_size: 2
 56:  50%100%cmid: 2, cmax: 6, max_size: 2
-56:  50%100%[       OK ] ClustsizeTest.MolDefaultCutoff (2 ms)
+56:  50%100%[       OK ] ClustsizeTest.MolDefaultCutoff (1 ms)
 56: [ RUN      ] ClustsizeTest.MolShortCutoff
 56: Reading frames from pdb file
Reading frame       0 time    0.000   Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
@@ -37056,7 +37089,7 @@
 56: Total number of atoms in clusters =  8
 56: cmid: 1, cmax: 6, max_size: 2
 56:  50%100%cmid: 2, cmax: 6, max_size: 2
-56:  50%100%[       OK ] ClustsizeTest.MolShortCutoff (1 ms)
+56:  50%100%[       OK ] ClustsizeTest.MolShortCutoff (2 ms)
 56: [ RUN      ] ClustsizeTest.MolCSize
 56: Reading frames from pdb file
Reading frame       0 time    0.000   Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
@@ -37065,7 +37098,7 @@
 56: Total number of atoms in clusters =  8
 56: cmid: 2, cmax: 4, max_size: 2
 56:  50%100%cmid: 2, cmax: 6, max_size: 2
-56:  50%100%[       OK ] ClustsizeTest.MolCSize (2 ms)
+56:  50%100%[       OK ] ClustsizeTest.MolCSize (1 ms)
 56: [----------] 5 tests from ClustsizeTest (9 ms total)
 56: 
 56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest
@@ -37085,7 +37118,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms)
+56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (2 ms)
 56: [ RUN      ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset
 56: Reading frames from gro file 'Test system', 8 atoms.
 56: 
Reading frame       0 time    0.000   
@@ -37098,7 +37131,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms)
+56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms)
 56: [ RUN      ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory
 56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms)
 56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (5 ms total)
@@ -37187,7 +37220,7 @@
 56:   Number of samples:  3
 56:   Average distance:   1.72076  nm
 56:   Standard deviation: 1.24839  nm
-56: [       OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms)
+56: [       OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms)
 56: [ RUN      ] DistanceModuleTest.HandlesSelectionFromGroup
 56: Analyzed topology coordinates
 56: 
@@ -37319,7 +37352,7 @@
 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3
 56: Molecular van der Waals volume assuming homogeneity:  0.1256 +/- 0.0000 nm^3
 56: Fractional free volume 0.194 +/- 0.000
-56: [       OK ] FreeVolumeModuleTest.ComputesFreeVolume (45 ms)
+56: [       OK ] FreeVolumeModuleTest.ComputesFreeVolume (43 ms)
 56: [ RUN      ] FreeVolumeModuleTest.ComputesFreeVolumeSelection
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
@@ -37373,8 +37406,8 @@
 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3
 56: Molecular van der Waals volume assuming homogeneity:  0.1247 +/- 0.0000 nm^3
 56: Fractional free volume 0.200 +/- 0.000
-56: [       OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (41 ms)
-56: [----------] 2 tests from FreeVolumeModuleTest (86 ms total)
+56: [       OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (39 ms)
+56: [----------] 2 tests from FreeVolumeModuleTest (83 ms total)
 56: 
 56: [----------] 11 tests from MsdModuleTest
 56: [ RUN      ] MsdModuleTest.threeDimensionalDiffusion
@@ -37484,7 +37517,7 @@
 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent.
 56: 
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -1747191811
+56: Setting the LD random seed to 501743558
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -37550,7 +37583,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -1485054662
+56: Setting the LD random seed to -34742529
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -37577,7 +37610,7 @@
 56: Note that mdrun will redetermine rlist based on the actual pair-list setup
 56: 
 56: This run will generate roughly 0 Mb of data
-56: [       OK ] MsdModuleTest.trestartGreaterThanDt (14 ms)
+56: [       OK ] MsdModuleTest.trestartGreaterThanDt (13 ms)
 56: [ RUN      ] MsdModuleTest.molTest
 56: 
 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]:
@@ -37615,7 +37648,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -23204661
+56: Setting the LD random seed to -1132528133
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -37682,7 +37715,7 @@
 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent.
 56: 
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -543163473
+56: Setting the LD random seed to -1115193597
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -37749,7 +37782,7 @@
 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent.
 56: 
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -1077945391
+56: Setting the LD random seed to 2129001467
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -37819,7 +37852,7 @@
 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent.
 56: 
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -637665281
+56: Setting the LD random seed to -26412161
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -37846,8 +37879,8 @@
 56: Note that mdrun will redetermine rlist based on the actual pair-list setup
 56: 
 56: This run will generate roughly 0 Mb of data
-56: [       OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (14 ms)
-56: [----------] 11 tests from MsdModuleTest (91 ms total)
+56: [       OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (13 ms)
+56: [----------] 11 tests from MsdModuleTest (87 ms total)
 56: 
 56: [----------] 9 tests from PairDistanceModuleTest
 56: [ RUN      ] PairDistanceModuleTest.ComputesAllDistances
@@ -37982,12 +38015,12 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] RdfModuleTest.BasicTest (12 ms)
+56: [       OK ] RdfModuleTest.BasicTest (10 ms)
 56: [ RUN      ] RdfModuleTest.SelectionsSolelyFromIndexFileWork
 56: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms.
 56: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 56: Analyzed 1 frames, last time 0.000
-56: [       OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms)
+56: [       OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (8 ms)
 56: [ RUN      ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork
 56: Analyzed topology coordinates
 56: 
@@ -38000,7 +38033,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms)
+56: [       OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (10 ms)
 56: [ RUN      ] RdfModuleTest.CalculatesSurf
 56: Analyzed topology coordinates
 56: 
@@ -38026,8 +38059,8 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] RdfModuleTest.CalculatesXY (14 ms)
-56: [----------] 5 tests from RdfModuleTest (55 ms total)
+56: [       OK ] RdfModuleTest.CalculatesXY (11 ms)
+56: [----------] 5 tests from RdfModuleTest (46 ms total)
 56: 
 56: [----------] 5 tests from SasaModuleTest
 56: [ RUN      ] SasaModuleTest.BasicTest
@@ -38362,7 +38395,7 @@
 56:          using another file format for your input.
 56: 
 56: [       OK ] SelectModuleTest.WritesResidueIndices (1 ms)
-56: [----------] 8 tests from SelectModuleTest (12 ms total)
+56: [----------] 8 tests from SelectModuleTest (11 ms total)
 56: 
 56: [----------] 10 tests from SurfaceAreaTest
 56: [ RUN      ] SurfaceAreaTest.ComputesSinglePoint
@@ -38447,7 +38480,7 @@
 56: There were 4 NOTEs
 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-56: Setting the LD random seed to -344015394
+56: Setting the LD random seed to -27297956
 56: 
 56: Generated 330891 of the 330891 non-bonded parameter combinations
 56: 
@@ -38459,8 +38492,8 @@
 56: Analysing Protein...
 56: 
 56: This run will generate roughly 0 Mb of data
-56: [       OK ] TopologyInformation.WorksWithTprFromPdbFile (162 ms)
-56: [----------] 4 tests from TopologyInformation (164 ms total)
+56: [       OK ] TopologyInformation.WorksWithTprFromPdbFile (158 ms)
+56: [----------] 4 tests from TopologyInformation (160 ms total)
 56: 
 56: [----------] 4 tests from TrajectoryModuleTest
 56: [ RUN      ] TrajectoryModuleTest.BasicTest
@@ -38840,7 +38873,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/9
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -38873,7 +38906,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/10
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -38906,7 +38939,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/11
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -38939,7 +38972,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/12
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -39104,7 +39137,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/17
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -39137,7 +39170,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/18
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -39203,7 +39236,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/20
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -39428,7 +39461,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (21 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (20 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/27
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -39459,7 +39492,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (21 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (20 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/28
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -39490,7 +39523,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (22 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (21 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/29
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -39521,7 +39554,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (22 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (21 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/30
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -39552,7 +39585,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (22 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (21 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/31
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -39940,7 +39973,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (7 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/43
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 56: 
Last frame          0 time    0.000   
@@ -40126,7 +40159,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/49
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -40157,7 +40190,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/50
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -40343,7 +40376,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/56
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -40376,7 +40409,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (20 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/57
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -40409,7 +40442,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (20 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/58
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -40508,7 +40541,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (22 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (21 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/61
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -40706,7 +40739,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (16 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/67
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -40805,7 +40838,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (19 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (18 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/70
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -40964,7 +40997,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/75
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -40995,7 +41028,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/76
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -41057,7 +41090,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (12 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/78
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -41152,7 +41185,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (16 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/81
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -41185,7 +41218,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (16 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/82
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -41218,7 +41251,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (16 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/83
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -41449,7 +41482,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/90
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -41482,7 +41515,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/91
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -41515,7 +41548,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/92
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -41680,7 +41713,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/97
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -41713,7 +41746,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/98
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42076,7 +42109,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/109
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42109,7 +42142,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/110
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42142,7 +42175,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/111
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42175,7 +42208,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/112
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42274,7 +42307,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/115
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42472,7 +42505,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (39 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (38 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/121
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42538,7 +42571,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (38 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (37 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/123
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42571,7 +42604,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (38 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (37 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/124
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42604,7 +42637,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (41 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (40 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/125
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42637,7 +42670,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (41 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (40 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/126
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42670,7 +42703,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (40 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (39 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/127
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42703,7 +42736,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (40 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (39 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/128
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42868,7 +42901,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (9 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/133
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43396,7 +43429,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/149
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43462,7 +43495,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/151
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43495,7 +43528,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/152
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43726,7 +43759,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/159
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43759,8 +43792,8 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (16 ms)
-56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2182 ms total)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (15 ms)
+56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2126 ms total)
 56: 
 56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/0
@@ -43793,7 +43826,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (31 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (30 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/1
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 56: 
Last frame          0 time    0.000   
@@ -43886,7 +43919,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (31 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (30 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/4
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 56: 
Last frame          0 time    0.000   
@@ -43917,7 +43950,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (33 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (32 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/5
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 56: 
Last frame          0 time    0.000   
@@ -43948,7 +43981,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (33 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (32 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/6
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 56: 
Last frame          0 time    0.000   
@@ -44165,7 +44198,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/13
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -44196,7 +44229,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/14
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -44258,7 +44291,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/16
 56: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 56: 
Last frame          0 time  500.000   
@@ -44507,7 +44540,7 @@
 56: -------- -------- --- Thank You --- -------- --------
 56: 
 56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (8 ms)
-56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (413 ms total)
+56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (407 ms total)
 56: 
 56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0
@@ -44707,7 +44740,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44773,7 +44806,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44806,7 +44839,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44839,7 +44872,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -45029,7 +45062,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (21 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (20 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -45254,7 +45287,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (7 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 56: 
Last frame          0 time    0.000   
@@ -45316,7 +45349,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -45673,7 +45706,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (18 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (17 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -45766,7 +45799,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -45797,7 +45830,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -45896,7 +45929,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (16 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -45962,7 +45995,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -45995,7 +46028,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -46127,7 +46160,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -46424,7 +46457,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -46457,7 +46490,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -47118,7 +47151,7 @@
 56: -------- -------- --- Thank You --- -------- --------
 56: 
 56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (15 ms)
-56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1073 ms total)
+56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1055 ms total)
 56: 
 56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0
@@ -47213,7 +47246,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (32 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (31 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 56: 
Last frame          0 time    0.000   
@@ -47244,7 +47277,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (32 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (31 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -47493,7 +47526,7 @@
 56: -------- -------- --- Thank You --- -------- --------
 56: 
 56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (8 ms)
-56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (207 ms total)
+56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (204 ms total)
 56: 
 56: [----------] 3 tests from GyrateTests/GyrateModuleTest
 56: [ RUN      ] GyrateTests/GyrateModuleTest.Works/0
@@ -47501,7 +47534,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 56: Analyzed 2 frames, last time 10.000
-56: [       OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms)
+56: [       OK ] GyrateTests/GyrateModuleTest.Works/0 (3 ms)
 56: [ RUN      ] GyrateTests/GyrateModuleTest.Works/1
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
@@ -47513,8 +47546,8 @@
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 56: Analyzed 2 frames, last time 10.000
-56: [       OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms)
-56: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total)
+56: [       OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms)
+56: [----------] 3 tests from GyrateTests/GyrateModuleTest (11 ms total)
 56: 
 56: [----------] 6 tests from HBondTests/HbondModuleTest
 56: [ RUN      ] HBondTests/HbondModuleTest.Works/0
@@ -47537,7 +47570,7 @@
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 56: Analyzed 2 frames, last time 10.000
 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms)
-56: [       OK ] HBondTests/HbondModuleTest.Works/2 (38 ms)
+56: [       OK ] HBondTests/HbondModuleTest.Works/2 (37 ms)
 56: [ RUN      ] HBondTests/HbondModuleTest.Works/3
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
@@ -47552,15 +47585,15 @@
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 56: Analyzed 2 frames, last time 10.000
 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms)
-56: [       OK ] HBondTests/HbondModuleTest.Works/4 (37 ms)
+56: [       OK ] HBondTests/HbondModuleTest.Works/4 (35 ms)
 56: [ RUN      ] HBondTests/HbondModuleTest.Works/5
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 56: Analyzed 2 frames, last time 10.000
 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms)
-56: [       OK ] HBondTests/HbondModuleTest.Works/5 (36 ms)
-56: [----------] 6 tests from HBondTests/HbondModuleTest (184 ms total)
+56: [       OK ] HBondTests/HbondModuleTest.Works/5 (35 ms)
+56: [----------] 6 tests from HBondTests/HbondModuleTest (181 ms total)
 56: 
 56: [----------] 4 tests from MoleculeTests/ScatteringModule
 56: [ RUN      ] MoleculeTests/ScatteringModule.DirectMode/0
@@ -47615,7 +47648,7 @@
 56: Acta Cryst. A 24 (1968) pp. 321
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/ScatteringModule.DirectMode/1 (160 ms)
+56: [       OK ] MoleculeTests/ScatteringModule.DirectMode/1 (159 ms)
 56: [ RUN      ] MoleculeTests/ScatteringModule.MCMode/0
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 156 atoms
 56: 
Last frame          0 time    0.000   
@@ -47668,16 +47701,16 @@
 56: Acta Cryst. A 24 (1968) pp. 321
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/ScatteringModule.MCMode/1 (38 ms)
-56: [----------] 4 tests from MoleculeTests/ScatteringModule (212 ms total)
+56: [       OK ] MoleculeTests/ScatteringModule.MCMode/1 (37 ms)
+56: [----------] 4 tests from MoleculeTests/ScatteringModule (210 ms total)
 56: 
 56: [----------] Global test environment tear-down
-56: [==========] 385 tests from 24 test suites ran. (4833 ms total)
+56: [==========] 385 tests from 24 test suites ran. (4721 ms total)
 56: [  PASSED  ] 385 tests.
 56: 
 56:   YOU HAVE 1 DISABLED TEST
 56: 
-56/87 Test #56: TrajectoryAnalysisUnitTests ...............   Passed    4.87 sec
+56/87 Test #56: TrajectoryAnalysisUnitTests ...............   Passed    4.75 sec
 test 57
       Start 57: EnergyAnalysisUnitTests
 
@@ -47702,8 +47735,8 @@
 57: 
 57: 
 57: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg
-57: [       OK ] DhdlTest.ExtractDhdl (11 ms)
-57: [----------] 1 test from DhdlTest (11 ms total)
+57: [       OK ] DhdlTest.ExtractDhdl (10 ms)
+57: [----------] 1 test from DhdlTest (10 ms total)
 57: 
 57: [----------] 1 test from OriresTest
 57: [ RUN      ] OriresTest.ExtractOrires
@@ -47714,8 +47747,8 @@
 57: End your selection with 0
 57: Selecting all 7 orientation restraints
 57: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.002         
Reading energy frame      2 time    0.004         
Reading energy frame      3 time    0.006         
Reading energy frame      4 time    0.008         
Reading energy frame      5 time    0.010         
Reading energy frame      6 time    0.012         
Reading energy frame      7 time    0.014         
Reading energy frame      8 time    0.016         
Reading energy frame      9 time    0.018         
Reading energy frame     10 time    0.020         
Last energy frame read 10 time    0.020         
-57: [       OK ] OriresTest.ExtractOrires (16 ms)
-57: [----------] 1 test from OriresTest (16 ms total)
+57: [       OK ] OriresTest.ExtractOrires (13 ms)
+57: [----------] 1 test from OriresTest (13 ms total)
 57: 
 57: [----------] 5 tests from EnergyTest
 57: [ RUN      ] EnergyTest.ExtractEnergy
@@ -47746,7 +47779,7 @@
 57: Potential                  -34142.2         39    228.993   -62.8906  (kJ/mol)
 57: Kinetic En.                 6132.38       0.42    119.428  -0.266996  (kJ/mol)
 57: Total Energy               -28009.8         39    258.637   -63.1577  (kJ/mol)
-57: [       OK ] EnergyTest.ExtractEnergy (3 ms)
+57: [       OK ] EnergyTest.ExtractEnergy (2 ms)
 57: [ RUN      ] EnergyTest.ExtractEnergyByNumber
 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file
 57: 
@@ -47860,7 +47893,7 @@
 57: -------------------------------------------------------------------------------
 57: LJ (SR)                    -14.1095         --   0.384124   0.932214  (kJ/mol)
 57: 1/Viscosity                 57767.2         --    10666.2     -25998  (m s/kg)
-57: [       OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (1 ms)
+57: [       OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms)
 57: [----------] 5 tests from EnergyTest (11 ms total)
 57: 
 57: [----------] 2 tests from ViscosityTest
@@ -47887,7 +47920,7 @@
 57: Pressure                    5.34371        4.1    605.307   -4.88771  (bar)
 57: 
 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps
-57: [       OK ] ViscosityTest.EinsteinViscosity (23 ms)
+57: [       OK ] ViscosityTest.EinsteinViscosity (21 ms)
 57: [ RUN      ] ViscosityTest.EinsteinViscosityIntegral
 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file
 57: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.200         
Reading energy frame      2 time    0.400         
Reading energy frame      3 time    0.600         
Reading energy frame      4 time    0.800         
Reading energy frame      5 time    1.000         
Reading energy frame      6 time    1.200         
Reading energy frame      7 time    1.400         
Reading energy frame      8 time    1.600         
Reading energy frame      9 time    1.800         
Reading energy frame     10 time    2.000         
Reading energy frame     11 time    2.200         
Reading energy frame     12 time    2.400         
Reading energy frame     13 time    2.600         
Reading energy frame     14 time    2.800         
Reading energy frame     15 time    3.000         
Reading energy frame     16 time    3.200         
Reading energy frame     17 time    3.400         
Reading energy frame     18 time    3.600         
Reading energy frame     19 time    3.800         
Reading energy frame     20 time    4.000         
Reading energy frame     30 time    6.000         
Reading energy frame     40 time    8.000         
Reading energy frame     50 time   10.000         
Last energy frame read 50 time   10.000         
@@ -47911,13 +47944,13 @@
 57: Pressure                    5.34371        4.1    605.307   -4.88771  (bar)
 57: 
 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps
-57: [       OK ] ViscosityTest.EinsteinViscosityIntegral (21 ms)
-57: [----------] 2 tests from ViscosityTest (45 ms total)
+57: [       OK ] ViscosityTest.EinsteinViscosityIntegral (22 ms)
+57: [----------] 2 tests from ViscosityTest (43 ms total)
 57: 
 57: [----------] Global test environment tear-down
-57: [==========] 11 tests from 5 test suites ran. (85 ms total)
+57: [==========] 11 tests from 5 test suites ran. (80 ms total)
 57: [  PASSED  ] 11 tests.
-57/87 Test #57: EnergyAnalysisUnitTests ...................   Passed    0.11 sec
+57/87 Test #57: EnergyAnalysisUnitTests ...................   Passed    0.10 sec
 test 58
       Start 58: ToolUnitTests
 
@@ -47957,7 +47990,7 @@
 58: 
 58: 
 58: There were 4 NOTEs
-58: Setting the LD random seed to -918666329
+58: Setting the LD random seed to -1518346891
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -47985,7 +48018,7 @@
 58:    comm-mode                      = Linear
 58:    nstcomm                        = 100
 58:    bd-fric                        = 0
-58:    ld-seed                        = -918666329
+58:    ld-seed                        = -1518346891
 58:    emtol                          = 10
 58:    emstep                         = 0.01
 58:    niter                          = 20
@@ -50886,21 +50919,21 @@
 58: Compressed X:     156  (total 156 atoms)
 58: Or. Res. Fit:     156  (total 156 atoms)
 58: QMMM        :     156  (total 156 atoms)
-58: [       OK ] DumpTest.WorksWithTpr (3 ms)
+58: [       OK ] DumpTest.WorksWithTpr (4 ms)
 58: [ RUN      ] DumpTest.WorksWithTprAndMdpWriting
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 58: [       OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms)
-58: [----------] 2 tests from DumpTest (4 ms total)
+58: [----------] 2 tests from DumpTest (5 ms total)
 58: 
 58: [----------] 3 tests from HelpwritingTest
 58: [ RUN      ] HelpwritingTest.ConvertTprWritesHelp
-58: [       OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms)
+58: [       OK ] HelpwritingTest.ConvertTprWritesHelp (2 ms)
 58: [ RUN      ] HelpwritingTest.DumpWritesHelp
 58: [       OK ] HelpwritingTest.DumpWritesHelp (0 ms)
 58: [ RUN      ] HelpwritingTest.ReportMethodsWritesHelp
 58: [       OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms)
-58: [----------] 3 tests from HelpwritingTest (0 ms total)
+58: [----------] 3 tests from HelpwritingTest (3 ms total)
 58: 
 58: [----------] 7 tests from GmxMakeNdx
 58: [ RUN      ] GmxMakeNdx.WritesDefaultProteinIndexGroups
@@ -51112,7 +51145,7 @@
 58: 
 58: 
 58: There were 4 NOTEs
-58: Setting the LD random seed to -17176779
+58: Setting the LD random seed to -268898401
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -51183,7 +51216,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-58: Setting the LD random seed to -209725766
+58: Setting the LD random seed to -273154339
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -51231,7 +51264,7 @@
 58:   Run end step                                  200000     
 58:   Run end time                                     200 ps  
 58: 
-58: [       OK ] ConvertTprTest.ExtendRuntimeExtensionTest (154 ms)
+58: [       OK ] ConvertTprTest.ExtendRuntimeExtensionTest (155 ms)
 58: [ RUN      ] ConvertTprTest.UntilRuntimeExtensionTest
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]:
@@ -51266,7 +51299,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-58: Setting the LD random seed to -1107788561
+58: Setting the LD random seed to -205955073
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -51296,7 +51329,7 @@
 58:   Run end step                                  100000     
 58:   Run end time                                     100 ps  
 58: 
-58: [       OK ] ConvertTprTest.UntilRuntimeExtensionTest (154 ms)
+58: [       OK ] ConvertTprTest.UntilRuntimeExtensionTest (155 ms)
 58: [ RUN      ] ConvertTprTest.nstepRuntimeExtensionTest
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]:
@@ -51332,7 +51365,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 58: Setting nsteps to 102
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-58: Setting the LD random seed to 2136211325
+58: Setting the LD random seed to 1962773983
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -51396,7 +51429,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-58: Setting the LD random seed to 2130705631
+58: Setting the LD random seed to 846718575
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -51408,8 +51441,8 @@
 58: Analysing Protein...
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] ConvertTprTest.generateVelocitiesTest (154 ms)
-58: [----------] 4 tests from ConvertTprTest (618 ms total)
+58: [       OK ] ConvertTprTest.generateVelocitiesTest (155 ms)
+58: [----------] 4 tests from ConvertTprTest (620 ms total)
 58: 
 58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats
 58: [ RUN      ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr
@@ -51966,7 +51999,7 @@
 58: [----------] 30 tests from Works/TrjconvDumpTest (8 ms total)
 58: 
 58: [----------] Global test environment tear-down
-58: [==========] 62 tests from 7 test suites ran. (988 ms total)
+58: [==========] 62 tests from 7 test suites ran. (990 ms total)
 58: [  PASSED  ] 62 tests.
 58/87 Test #58: ToolUnitTests .............................   Passed    1.01 sec
 test 59
@@ -52865,7 +52898,7 @@
 59: [       OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms)
 59: [ RUN      ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179
 59: [       OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms)
-59: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total)
+59: [----------] 360 tests from FileTypeMatch/FileTypeTest (0 ms total)
 59: 
 59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest
 59: [ RUN      ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0
@@ -52879,9 +52912,9 @@
 59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total)
 59: 
 59: [----------] Global test environment tear-down
-59: [==========] 413 tests from 15 test suites ran. (5 ms total)
+59: [==========] 413 tests from 15 test suites ran. (4 ms total)
 59: [  PASSED  ] 413 tests.
-59/87 Test #59: FileIOTests ...............................   Passed    0.10 sec
+59/87 Test #59: FileIOTests ...............................   Passed    0.02 sec
 test 60
       Start 60: SelectionUnitTests
 
@@ -52926,7 +52959,7 @@
 60: [       OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms)
 60: [ RUN      ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative
 60: [       OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms)
-60: [----------] 15 tests from IndexBlockTest (2 ms total)
+60: [----------] 15 tests from IndexBlockTest (0 ms total)
 60: 
 60: [----------] 11 tests from IndexMapTest
 60: [ RUN      ] IndexMapTest.InitializesAtomBlock
@@ -52951,7 +52984,7 @@
 60: [       OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms)
 60: [ RUN      ] IndexMapTest.HandlesMultipleRequests
 60: [       OK ] IndexMapTest.HandlesMultipleRequests (0 ms)
-60: [----------] 11 tests from IndexMapTest (3 ms total)
+60: [----------] 11 tests from IndexMapTest (1 ms total)
 60: 
 60: [----------] 3 tests from IndexGroupsAndNamesTest
 60: [ RUN      ] IndexGroupsAndNamesTest.containsNames
@@ -52964,23 +52997,23 @@
 60: 
 60: [----------] 15 tests from NeighborhoodSearchTest
 60: [ RUN      ] NeighborhoodSearchTest.SimpleSearch
-60: [       OK ] NeighborhoodSearchTest.SimpleSearch (21 ms)
+60: [       OK ] NeighborhoodSearchTest.SimpleSearch (10 ms)
 60: [ RUN      ] NeighborhoodSearchTest.SimpleSearchXY
-60: [       OK ] NeighborhoodSearchTest.SimpleSearchXY (15 ms)
+60: [       OK ] NeighborhoodSearchTest.SimpleSearchXY (8 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchBox
-60: [       OK ] NeighborhoodSearchTest.GridSearchBox (2 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSearchBox (1 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchTriclinic
-60: [       OK ] NeighborhoodSearchTest.GridSearchTriclinic (6 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSearchTriclinic (4 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearch2DPBC
-60: [       OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchNoPBC
-60: [       OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchXYBox
 60: [       OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms)
 60: [ RUN      ] NeighborhoodSearchTest.SimpleSelfPairsSearch
 60: [       OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSelfPairsSearch
-60: [       OK ] NeighborhoodSearchTest.GridSelfPairsSearch (27 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSelfPairsSearch (20 ms)
 60: [ RUN      ] NeighborhoodSearchTest.HandlesConcurrentSearches
 60: [       OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms)
 60: [ RUN      ] NeighborhoodSearchTest.HandlesNoPBC
@@ -52990,10 +53023,10 @@
 60: [ RUN      ] NeighborhoodSearchTest.HandlesSkippingPairs
 60: [       OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms)
 60: [ RUN      ] NeighborhoodSearchTest.SimpleSearchExclusions
-60: [       OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms)
+60: [       OK ] NeighborhoodSearchTest.SimpleSearchExclusions (1 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchExclusions
 60: [       OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms)
-60: [----------] 15 tests from NeighborhoodSearchTest (81 ms total)
+60: [----------] 15 tests from NeighborhoodSearchTest (51 ms total)
 60: 
 60: [----------] 13 tests from PositionCalculationTest
 60: [ RUN      ] PositionCalculationTest.ComputesAtomPositions
@@ -53265,7 +53298,7 @@
 60: [       OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation
 60: [       OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms)
-60: [----------] 70 tests from SelectionCollectionDataTest (31 ms total)
+60: [----------] 70 tests from SelectionCollectionDataTest (32 ms total)
 60: 
 60: [----------] 17 tests from SelectionOptionTest
 60: [ RUN      ] SelectionOptionTest.ParsesSimpleSelection
@@ -53326,9 +53359,9 @@
 60: [----------] 9 tests from SelectionFileOptionTest (1 ms total)
 60: 
 60: [----------] Global test environment tear-down
-60: [==========] 201 tests from 11 test suites ran. (137 ms total)
+60: [==========] 201 tests from 11 test suites ran. (103 ms total)
 60: [  PASSED  ] 201 tests.
-60/87 Test #60: SelectionUnitTests ........................   Passed    0.16 sec
+60/87 Test #60: SelectionUnitTests ........................   Passed    0.12 sec
 test 61
       Start 61: MdrunOutputTests
 
@@ -53372,7 +53405,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc2'
 61: 1 steps,      0.0 ps.
-61: Setting the LD random seed to -119559203
+61: Setting the LD random seed to 1073741247
 61: 
 61: Generated 3 of the 3 non-bonded parameter combinations
 61: 
@@ -53393,9 +53426,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.004        0.002      194.3
+61:        Time:        0.005        0.002      195.4
 61:                  (ns/day)    (hour/ns)
-61: Performance:       93.604        0.256
+61: Performance:       70.339        0.341
 61: 
Reading frame       0 time    0.000   
 61: # Atoms  6
 61: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -53410,7 +53443,7 @@
 61: Forces           0
 61: Box              2    0.001
 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc
-61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (9 ms)
+61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (10 ms)
 61: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1
 61: Generating 1-4 interactions: fudge = 0.5
 61: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -53440,7 +53473,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc2'
 61: 1 steps,      0.0 ps.
-61: Setting the LD random seed to -1946964228
+61: Setting the LD random seed to 2011101174
 61: 
 61: Generated 3 of the 3 non-bonded parameter combinations
 61: 
@@ -53463,7 +53496,7 @@
 61:                Core t (s)   Wall t (s)        (%)
 61:        Time:        0.001        0.001      185.8
 61:                  (ns/day)    (hour/ns)
-61: Performance:      287.040        0.084
+61: Performance:      275.475        0.087
 61: 
Reading frame       0 time    0.000   
 61: # Atoms  6
 61: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -53478,7 +53511,7 @@
 61: Forces           0
 61: Box              2    0.001
 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc
-61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (6 ms)
+61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (7 ms)
 61: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2
 61: Generating 1-4 interactions: fudge = 0.5
 61: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -53508,7 +53541,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc2'
 61: 1 steps,      0.0 ps.
-61: Setting the LD random seed to -170393735
+61: Setting the LD random seed to 1945574879
 61: 
 61: Generated 3 of the 3 non-bonded parameter combinations
 61: 
@@ -53529,9 +53562,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.001        0.001      186.2
+61:        Time:        0.001        0.001      186.7
 61:                  (ns/day)    (hour/ns)
-61: Performance:      301.738        0.080
+61: Performance:      260.898        0.092
 61: 
Reading frame       0 time    0.000   
 61: # Atoms  3
 61: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -53546,8 +53579,8 @@
 61: Forces           0
 61: Box              2    0.001
 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc
-61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (6 ms)
-61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (22 ms total)
+61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (7 ms)
+61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (25 ms total)
 61: 
 61: [----------] 2 tests from Argon12/OutputFiles
 61: [ RUN      ] Argon12/OutputFiles.FilesArePresent/0
@@ -53598,10 +53631,10 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.002        0.001      191.6
+61:        Time:        0.002        0.001      191.2
 61:                  (ns/day)    (hour/ns)
-61: Performance:     1825.361        0.013
-61: [       OK ] Argon12/OutputFiles.FilesArePresent/0 (5 ms)
+61: Performance:     1605.994        0.015
+61: [       OK ] Argon12/OutputFiles.FilesArePresent/0 (6 ms)
 61: [ RUN      ] Argon12/OutputFiles.FilesArePresent/1
 61: 
 61: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]:
@@ -53650,9 +53683,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.003        0.002      197.0
+61:        Time:        0.002        0.001      195.7
 61:                  (ns/day)    (hour/ns)
-61: Performance:      903.048        0.027
+61: Performance:     1273.903        0.019
 61: [       OK ] Argon12/OutputFiles.FilesArePresent/1 (6 ms)
 61: [----------] 2 tests from Argon12/OutputFiles (12 ms total)
 61: 
@@ -53680,7 +53713,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 6 steps,      0.0 ps.
-61: Setting the LD random seed to -551585299
+61: Setting the LD random seed to -19203094
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -53701,9 +53734,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.007        0.003      197.3
+61:        Time:        0.005        0.003      182.8
 61:                  (ns/day)    (hour/ns)
-61: Performance:      181.440        0.132
+61: Performance:      204.623        0.117
 61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (8 ms)
 61: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1
 61: Number of degrees of freedom in T-Coupling group System is 12.00
@@ -53728,7 +53761,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 6 steps,      0.0 ps.
-61: Setting the LD random seed to -1309933866
+61: Setting the LD random seed to 1875672319
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -53749,9 +53782,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.004        0.002      196.1
+61:        Time:        0.004        0.002      195.4
 61:                  (ns/day)    (hour/ns)
-61: Performance:      273.471        0.088
+61: Performance:      310.339        0.077
 61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (7 ms)
 61: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2
 61: Number of degrees of freedom in T-Coupling group System is 12.00
@@ -53776,7 +53809,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 6 steps,      0.0 ps.
-61: Setting the LD random seed to 1910486526
+61: Setting the LD random seed to -1231126530
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -53797,11 +53830,11 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.003        0.002      194.8
+61:        Time:        0.003        0.001      194.2
 61:                  (ns/day)    (hour/ns)
-61: Performance:      386.106        0.062
-61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (6 ms)
-61: [----------] 3 tests from MdrunCanWrite/Trajectories (22 ms total)
+61: Performance:      428.499        0.056
+61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (7 ms)
+61: [----------] 3 tests from MdrunCanWrite/Trajectories (23 ms total)
 61: 
 61: [----------] 3 tests from MdrunCanWrite/NptTrajectories
 61: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0
@@ -53827,7 +53860,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 2 steps,      0.0 ps.
-61: Setting the LD random seed to -1715470913
+61: Setting the LD random seed to -692672553
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -53850,8 +53883,8 @@
 61:                Core t (s)   Wall t (s)        (%)
 61:        Time:        0.001        0.001      190.0
 61:                  (ns/day)    (hour/ns)
-61: Performance:      392.336        0.061
-61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (5 ms)
+61: Performance:      372.699        0.064
+61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (6 ms)
 61: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1
 61: 
 61: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]:
@@ -53883,7 +53916,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 2 steps,      0.0 ps.
-61: Setting the LD random seed to -1342375973
+61: Setting the LD random seed to 1993341823
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -53904,9 +53937,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.001        0.001      189.0
+61:        Time:        0.001        0.001      189.6
 61:                  (ns/day)    (hour/ns)
-61: Performance:      391.630        0.061
+61: Performance:      386.341        0.062
 61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (5 ms)
 61: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2
 61: Number of degrees of freedom in T-Coupling group System is 12.00
@@ -53931,7 +53964,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 2 steps,      0.0 ps.
-61: Setting the LD random seed to -843323773
+61: Setting the LD random seed to -1282736433
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -53952,16 +53985,16 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.001        0.001      189.5
+61:        Time:        0.001        0.001      189.1
 61:                  (ns/day)    (hour/ns)
-61: Performance:      394.185        0.061
+61: Performance:      379.199        0.063
 61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (5 ms)
 61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (16 ms total)
 61: 
 61: [----------] Global test environment tear-down
-61: [==========] 12 tests from 5 test suites ran. (127 ms total)
+61: [==========] 12 tests from 5 test suites ran. (134 ms total)
 61: [  PASSED  ] 12 tests.
-61/87 Test #61: MdrunOutputTests ..........................   Passed    0.15 sec
+61/87 Test #61: MdrunOutputTests ..........................   Passed    0.16 sec
 test 62
       Start 62: MdrunModulesTests
 
@@ -53998,7 +54031,7 @@
 62: Maximum force     =  4.5099883e+03 on atom 3
 62: Norm of force     =  1.6816849e+03
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to 1130336190
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -2359297
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
@@ -54033,7 +54066,7 @@
 62: Maximum force     =  7.3954834e+03 on atom 2
 62: Norm of force     =  2.7825089e+03
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -552140809
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -1073875461
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
@@ -54074,14 +54107,14 @@
 62: Maximum force     =  7.4724795e+03 on atom 2
 62: Norm of force     =  2.7758003e+03
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         Setting the LD random seed to -75565123
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         Setting the LD random seed to 2135899103
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
 62: Excluding 1 bonded neighbours molecule type 'Argon'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (4 ms)
+62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms)
 62: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff
 62: 
 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out.
@@ -54113,7 +54146,7 @@
 62: Maximum force     =  4.5099883e+03 on atom 3
 62: Norm of force     =  1.6816849e+03
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -172237601
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -1347452932
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
@@ -54148,7 +54181,7 @@
 62: Maximum force     =  6.7827656e+03 on atom 2
 62: Norm of force     =  1.9608866e+03
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -3075
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to 398374907
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
@@ -54159,7 +54192,7 @@
 62: [ RUN      ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch
 62: 
 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out.
-62: Setting the LD random seed to -1074872321
+62: Setting the LD random seed to -70294153
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
@@ -54191,7 +54224,7 @@
 62:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 62: starting mdrun 'Argon'
 62: 2 steps,      0.0 ps.
-62: Setting the LD random seed to -8858641
+62: Setting the LD random seed to -348546818
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
@@ -54210,9 +54243,9 @@
 62: Writing final coordinates.
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.003        0.002      194.7
+62:        Time:        0.004        0.002      194.9
 62:                  (ns/day)    (hour/ns)
-62: Performance:      144.320        0.166
+62: Performance:      135.337        0.177
 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 62: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps
 62: Can not increase nstlist because an NVE ensemble is used
@@ -54231,9 +54264,9 @@
 62: Writing final coordinates.
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.002        0.001      189.6
+62:        Time:        0.001        0.001      188.0
 62:                  (ns/day)    (hour/ns)
-62: Performance:      513.152        0.047
+62: Performance:      579.264        0.041
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file
 62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.002         
Last energy frame read 1 time    0.002         [       OK ] DensityFittingTest.CheckpointWorks (10 ms)
 62: [----------] 9 tests from DensityFittingTest (62 ms total)
@@ -54276,15 +54309,15 @@
 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 62: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 62: 
-62: NOTE: 17 % of the run time was spent in pair search,
+62: NOTE: 16 % of the run time was spent in pair search,
 62:       you might want to increase nstlist (this has no effect on accuracy)
 62: 
 62:                Core t (s)   Wall t (s)        (%)
 62:        Time:        0.000        0.000      184.4
 62:                  (ns/day)    (hour/ns)
-62: Performance:      403.550        0.059
+62: Performance:      398.667        0.060
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -574898701
+62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1149834131
 62: 
 62: Generated 10 of the 10 non-bonded parameter combinations
 62: 
@@ -54335,11 +54368,11 @@
 62:       you might want to increase nstlist (this has no effect on accuracy)
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.000        0.000      184.4
+62:        Time:        0.000        0.000      183.6
 62:                  (ns/day)    (hour/ns)
-62: Performance:      416.538        0.058
+62: Performance:      406.264        0.059
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -541069441
+62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -10027025
 62: 
 62: Generated 10 of the 10 non-bonded parameter combinations
 62: 
@@ -54386,15 +54419,15 @@
 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 62: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 62: 
-62: NOTE: 16 % of the run time was spent in pair search,
+62: NOTE: 17 % of the run time was spent in pair search,
 62:       you might want to increase nstlist (this has no effect on accuracy)
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.000        0.000      184.7
+62:        Time:        0.000        0.000      184.2
 62:                  (ns/day)    (hour/ns)
-62: Performance:      447.392        0.054
+62: Performance:      392.620        0.061
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 1597890175
+62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -107096155
 62: 
 62: Generated 10 of the 10 non-bonded parameter combinations
 62: 
@@ -54403,7 +54436,7 @@
 62: Excluding 2 bonded neighbours molecule type 'SOL'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] MimicTest.TwoQuantumMol (4 ms)
+62: [       OK ] MimicTest.TwoQuantumMol (5 ms)
 62: [ RUN      ] MimicTest.BondCuts
 62: 
 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]:
@@ -54441,15 +54474,15 @@
 62: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms.
 62: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 62: 
-62: NOTE: 20 % of the run time was spent in pair search,
+62: NOTE: 12 % of the run time was spent in pair search,
 62:       you might want to increase nstlist (this has no effect on accuracy)
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.001        0.000      191.1
+62:        Time:        0.001        0.001      192.8
 62:                  (ns/day)    (hour/ns)
-62: Performance:      248.381        0.097
+62: Performance:      157.082        0.153
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 1492925439
+62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1770824266
 62: 
 62: Generated 2211 of the 2211 non-bonded parameter combinations
 62: 
@@ -54466,8 +54499,8 @@
 62: Note that mdrun will redetermine rlist based on the actual pair-list setup
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] MimicTest.BondCuts (11 ms)
-62: [----------] 4 tests from MimicTest (27 ms total)
+62: [       OK ] MimicTest.BondCuts (10 ms)
+62: [----------] 4 tests from MimicTest (26 ms total)
 62: 
 62: [----------] 2 tests from WithIntegrator/ImdTest
 62: [ RUN      ] WithIntegrator/ImdTest.ImdCanRun/0
@@ -54505,11 +54538,11 @@
 62: IMD: Pulling from IMD remote is enabled (-imdpull).
 62: IMD: Setting port for connection requests to 0.
 62: IMD: Setting up incoming socket.
-62: IMD: Listening for IMD connection on port 57395.
+62: IMD: Listening for IMD connection on port 50571.
 62: IMD: -imdwait not set, starting simulation.
 62: starting mdrun 'Glycine'
 62: 2 steps,      0.0 ps.
-62: Setting the LD random seed to -9586947
+62: Setting the LD random seed to -139199817
 62: 
 62: Generated 20503 of the 20503 non-bonded parameter combinations
 62: 
@@ -54530,10 +54563,10 @@
 62: Writing final coordinates.
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.001        0.001      189.0
+62:        Time:        0.001        0.001      188.8
 62:                  (ns/day)    (hour/ns)
-62: Performance:      783.541        0.031
-62: [       OK ] WithIntegrator/ImdTest.ImdCanRun/0 (57 ms)
+62: Performance:      793.261        0.030
+62: [       OK ] WithIntegrator/ImdTest.ImdCanRun/0 (55 ms)
 62: [ RUN      ] WithIntegrator/ImdTest.ImdCanRun/1
 62: 
 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]:
@@ -54566,7 +54599,7 @@
 62: IMD: Pulling from IMD remote is enabled (-imdpull).
 62: IMD: Setting port for connection requests to 0.
 62: IMD: Setting up incoming socket.
-62: IMD: Listening for IMD connection on port 48933.
+62: IMD: Listening for IMD connection on port 56699.
 62: IMD: -imdwait not set, starting simulation.
 62: 
 62: Steepest Descents:
@@ -54582,7 +54615,7 @@
 62: Potential Energy  =  1.1977061e+03
 62: Maximum force     =  1.7794875e+04 on atom 9
 62: Norm of force     =  7.8732895e+03
-62: Setting the LD random seed to -10551446
+62: Setting the LD random seed to -13650343
 62: 
 62: Generated 20503 of the 20503 non-bonded parameter combinations
 62: 
@@ -54592,10 +54625,10 @@
 62: 
 62: This run will generate roughly 0 Mb of data
 62: [       OK ] WithIntegrator/ImdTest.ImdCanRun/1 (53 ms)
-62: [----------] 2 tests from WithIntegrator/ImdTest (111 ms total)
+62: [----------] 2 tests from WithIntegrator/ImdTest (108 ms total)
 62: 
 62: [----------] Global test environment tear-down
-62: [==========] 15 tests from 3 test suites ran. (225 ms total)
+62: [==========] 15 tests from 3 test suites ran. (223 ms total)
 62: [  PASSED  ] 15 tests.
 62/87 Test #62: MdrunModulesTests .........................   Passed    0.24 sec
 test 63
@@ -54628,7 +54661,7 @@
 63: 
 63: 
 63: There were 3 NOTEs
-63: Setting the LD random seed to 1873772526
+63: Setting the LD random seed to -177377357
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -54673,7 +54706,7 @@
 63: 
 63: 
 63: There were 3 NOTEs
-63: Setting the LD random seed to 2134832857
+63: Setting the LD random seed to -101
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -54724,7 +54757,7 @@
 63: 
 63: 
 63: There were 3 NOTEs
-63: Setting the LD random seed to 534715508
+63: Setting the LD random seed to 1677621853
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -54743,7 +54776,7 @@
 63: This run will generate roughly 0 Mb of data
 63: [       OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms)
 63: [ RUN      ] GromppTest.DeathTestHandlesNoMaxwarnError
-63: Setting the LD random seed to -336073553
+63: Setting the LD random seed to 2143156715
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -54784,7 +54817,7 @@
 63: There were 2 NOTEs
 63: 
 63: There was 1 WARNING
-63: Setting the LD random seed to -2040071201
+63: Setting the LD random seed to -573850798
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -54803,7 +54836,7 @@
 63: This run will generate roughly 0 Mb of data
 63: [       OK ] GromppTest.HandlesMaxwarn (2 ms)
 63: [ RUN      ] GromppTest.MaxwarnShouldBePositive
-63: [       OK ] GromppTest.MaxwarnShouldBePositive (0 ms)
+63: [       OK ] GromppTest.MaxwarnShouldBePositive (1 ms)
 63: [ RUN      ] GromppTest.ValidTransformationCoord
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]:
@@ -54832,7 +54865,7 @@
 63:        2         3         2       0.613 nm          0.000 nm
 63: 
 63: There were 3 NOTEs
-63: Setting the LD random seed to 953531122
+63: Setting the LD random seed to -1144837
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -54875,7 +54908,7 @@
 63:        1         3         5
 63:        2         3         2       0.613 nm          0.000 nm
 63:        1         3         5
-63:        2         3         2 Setting the LD random seed to 801861373
+63:        2         3         2 Setting the LD random seed to -1
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -54892,7 +54925,7 @@
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
 63: [       OK ] GromppTest.InvalidTransformationCoord (2 ms)
 63: [ RUN      ] GromppTest.RejectCRescaleAndAnisotropic
-63: Setting the LD random seed to 670825469
+63: Setting the LD random seed to 2071721799
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -54927,7 +54960,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to 2146770431
+63: Setting the LD random seed to -817336594
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -54950,7 +54983,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.003        0.001      194.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      184.359        0.130
+63: Performance:      173.807        0.138
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Setting nsteps to 4
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -54987,9 +55020,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      188.3
+63:        Time:        0.001        0.001      188.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      520.922        0.046
+63: Performance:      511.606        0.047
 63: [       OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (8 ms)
 63: [ RUN      ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts
 63: Generating 1-4 interactions: fudge = 0.5
@@ -55017,7 +55050,7 @@
 63: 100 steps,      0.1 ps.
 63: 
 63: Step 14: Run time exceeded 0.000 hours, will terminate the run within 200 steps
-63: Setting the LD random seed to -551634961
+63: Setting the LD random seed to -1100414996
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -55041,9 +55074,9 @@
 63:       you might want to increase nstlist (this has no effect on accuracy)
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      197.3
+63:        Time:        0.004        0.002      196.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     3746.282        0.006
+63: Performance:     3834.591        0.006
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Setting nsteps to 102
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -55080,9 +55113,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      188.1
+63:        Time:        0.001        0.001      187.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      525.962        0.046
+63: Performance:      517.451        0.046
 63: [       OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (8 ms)
 63: [ RUN      ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend
 63: Generating 1-4 interactions: fudge = 0.5
@@ -55108,7 +55141,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to 803859579
+63: Setting the LD random seed to -307235665
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -55129,9 +55162,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      186.5
+63:        Time:        0.001        0.000      187.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      590.850        0.041
+63: Performance:      576.133        0.042
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Setting nsteps to 4
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -55168,9 +55201,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      191.5
+63:        Time:        0.001        0.000      191.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      593.430        0.040
+63: Performance:      568.898        0.042
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Setting nsteps to 6
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -55207,9 +55240,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      192.5
+63:        Time:        0.001        0.000      192.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      567.413        0.042
+63: Performance:      572.191        0.042
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Setting nsteps to 8
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -55246,9 +55279,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      192.0
+63:        Time:        0.001        0.000      191.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      574.004        0.042
+63: Performance:      591.815        0.041
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21
 63: 
@@ -55263,13 +55296,13 @@
 63: starting mdrun 'spc2'
 63: 8 steps,      0.0 ps (continuing from step 8,      0.0 ps).
 63: 
-63: NOTE: 27 % of the run time was spent in pair search,
+63: NOTE: 22 % of the run time was spent in pair search,
 63:       you might want to increase nstlist (this has no effect on accuracy)
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.000        0.000      171.4
+63:        Time:        0.000        0.000      169.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      655.313        0.037
+63: Performance:      710.564        0.034
 63: [       OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (14 ms)
 63: [ RUN      ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile
 63: Generating 1-4 interactions: fudge = 0.5
@@ -55295,7 +55328,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -613221490
+63: Setting the LD random seed to -67241267
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -55316,9 +55349,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      187.0
+63:        Time:        0.001        0.000      186.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      587.339        0.041
+63: Performance:      560.105        0.043
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Setting nsteps to 4
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -55355,10 +55388,10 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      187.7
+63:        Time:        0.001        0.000      187.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      870.288        0.028
-63: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (6 ms)
+63: Performance:      896.556        0.027
+63: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (7 ms)
 63: [ RUN      ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -55383,7 +55416,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -1219282226
+63: Setting the LD random seed to -325012036
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -55404,9 +55437,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      186.0
+63:        Time:        0.001        0.000      185.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      574.004        0.042
+63: Performance:      565.054        0.042
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Setting nsteps to 4
 63: Input file:
@@ -55451,7 +55484,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to 1018122076
+63: Setting the LD random seed to -1078526018
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -55472,9 +55505,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      187.3
+63:        Time:        0.001        0.000      186.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      597.015        0.040
+63: Performance:      585.441        0.041
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Setting nsteps to 4
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -55511,11 +55544,11 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      191.8
+63:        Time:        0.001        0.001      139.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      558.092        0.043
+63: Performance:      421.708        0.057
 63: [       OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (6 ms)
-63: [----------] 6 tests from MdrunTerminationTest (49 ms total)
+63: [----------] 6 tests from MdrunTerminationTest (50 ms total)
 63: 
 63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks
 63: [ RUN      ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0
@@ -55576,9 +55609,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.9
+63:        Time:        0.001        0.001      191.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2021.192        0.012
+63: Performance:     2074.973        0.012
 63: trr version: GMX_trn_file (single precision)
 63: 
 63: 
@@ -55641,9 +55674,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.3
+63:        Time:        0.002        0.001      194.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1467.856        0.016
+63: Performance:     1438.719        0.017
 63: 
 63: 
 63: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (4 ms)
@@ -55729,9 +55762,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.2
+63:        Time:        0.001        0.001      192.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2041.284        0.012
+63: Performance:     2038.582        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -55748,9 +55781,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.1
+63:        Time:        0.001        0.001      189.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1385.510        0.017
+63: Performance:     1349.955        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -55767,9 +55800,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.8
+63:        Time:        0.001        0.001      190.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1330.135        0.018
+63: Performance:     1313.528        0.018
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
@@ -55853,9 +55886,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.9
+63:        Time:        0.001        0.001      191.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2002.143        0.012
+63: Performance:     2126.543        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -55872,9 +55905,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.0
+63:        Time:        0.001        0.001      189.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1427.973        0.017
+63: Performance:     1429.851        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -55891,9 +55924,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.4
+63:        Time:        0.001        0.001      190.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1326.888        0.018
+63: Performance:     1161.500        0.021
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
@@ -55977,9 +56010,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.4
+63:        Time:        0.002        0.001      194.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1607.251        0.015
+63: Performance:     1664.575        0.014
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -55996,9 +56029,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      194.4
+63:        Time:        0.001        0.001      194.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1056.524        0.023
+63: Performance:     1054.475        0.023
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -56015,13 +56048,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.0
+63:        Time:        0.002        0.001      191.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1029.186        0.023
+63: Performance:      692.608        0.035
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -56101,9 +56134,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.2
+63:        Time:        0.002        0.001      194.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1583.700        0.015
+63: Performance:     1638.456        0.015
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -56120,9 +56153,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.3
+63:        Time:        0.001        0.001      193.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      900.218        0.027
+63: Performance:     1034.409        0.023
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -56139,9 +56172,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.9
+63:        Time:        0.001        0.001      190.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1002.302        0.024
+63: Performance:     1004.772        0.024
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file
@@ -56214,9 +56247,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      193.3
+63:        Time:        0.001        0.001      192.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2012.608        0.012
+63: Performance:     2086.922        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -56231,10 +56264,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 30 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.9
+63:        Time:        0.002        0.001      192.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1351.073        0.018
+63: Performance:      999.537        0.024
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -56250,9 +56286,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.0
+63:        Time:        0.001        0.001      191.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1262.675        0.019
+63: Performance:     1307.735        0.018
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file
@@ -56327,9 +56363,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      187.9
+63:        Time:        0.001        0.001      192.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2117.043        0.011
+63: Performance:     2084.098        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733
 63: 
@@ -56347,9 +56383,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.6
+63:        Time:        0.001        0.001      191.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1420.510        0.017
+63: Performance:     1401.586        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733
 63: 
@@ -56367,9 +56403,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.9
+63:        Time:        0.001        0.001      191.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1353.877        0.018
+63: Performance:     1284.557        0.019
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file
@@ -56442,9 +56478,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      193.3
+63:        Time:        0.001        0.001      192.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2065.234        0.012
+63: Performance:     2070.092        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -56460,9 +56496,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.2
+63:        Time:        0.001        0.001      190.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1348.281        0.018
+63: Performance:     1353.316        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -56478,13 +56514,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.7
+63:        Time:        0.001        0.001      191.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1306.687        0.018
+63: Performance:     1275.515        0.019
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (10 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (11 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]:
@@ -56555,9 +56591,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.8
+63:        Time:        0.001        0.001      192.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2098.295        0.011
+63: Performance:     2270.768        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -56575,9 +56611,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.0
+63:        Time:        0.001        0.001      190.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1372.681        0.017
+63: Performance:     1362.930        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -56595,9 +56631,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.2
+63:        Time:        0.001        0.001      190.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1297.331        0.018
+63: Performance:     1364.640        0.018
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file
@@ -56701,9 +56737,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.5
+63:        Time:        0.001        0.001      190.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1928.802        0.012
+63: Performance:     2123.610        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -56720,9 +56756,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.1
+63:        Time:        0.001        0.001      184.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1387.278        0.017
+63: Performance:     1368.075        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -56741,11 +56777,11 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.001        0.001      189.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1298.881        0.018
+63: Performance:     1290.657        0.019
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (10 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (11 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]:
@@ -56845,9 +56881,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.1
+63:        Time:        0.001        0.001      190.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2093.304        0.011
+63: Performance:     2163.130        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -56864,9 +56900,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.8
+63:        Time:        0.002        0.001      191.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1401.586        0.017
+63: Performance:      968.952        0.025
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -56883,13 +56919,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.7
+63:        Time:        0.001        0.001      189.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1321.512        0.018
+63: Performance:     1308.259        0.018
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (10 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (11 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]:
@@ -56989,9 +57025,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.4
+63:        Time:        0.002        0.001      194.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1552.960        0.015
+63: Performance:     1323.152        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -57008,9 +57044,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      194.1
+63:        Time:        0.002        0.001      193.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1025.626        0.023
+63: Performance:      981.785        0.024
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -57027,9 +57063,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.4
+63:        Time:        0.002        0.001      190.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      996.484        0.024
+63: Performance:      964.653        0.025
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file
@@ -57133,9 +57169,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.9
+63:        Time:        0.002        0.001      194.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1535.542        0.016
+63: Performance:     1521.134        0.016
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -57152,9 +57188,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      194.1
+63:        Time:        0.001        0.001      194.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1025.304        0.023
+63: Performance:     1055.499        0.023
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -57171,9 +57207,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.9
+63:        Time:        0.002        0.001      190.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      988.331        0.024
+63: Performance:      973.870        0.025
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file
@@ -57264,9 +57300,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.2
+63:        Time:        0.001        0.001      191.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1900.831        0.013
+63: Performance:     2028.513        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -57282,9 +57318,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.4
+63:        Time:        0.001        0.001      189.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1364.070        0.018
+63: Performance:     1395.589        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -57300,9 +57336,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.0
+63:        Time:        0.001        0.001      189.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1204.391        0.020
+63: Performance:     1255.385        0.019
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file
@@ -57395,9 +57431,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.2
+63:        Time:        0.002        0.001      193.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1948.938        0.012
+63: Performance:     1341.301        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811
 63: 
@@ -57415,9 +57451,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.1
+63:        Time:        0.001        0.001      189.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1363.499        0.018
+63: Performance:     1336.677        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811
 63: 
@@ -57435,13 +57471,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.3
+63:        Time:        0.001        0.001      190.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1254.420        0.019
+63: Performance:     1249.613        0.019
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (13 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (14 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]:
@@ -57528,9 +57564,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.5
+63:        Time:        0.002        0.001      193.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1899.659        0.013
+63: Performance:     1854.483        0.013
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -57546,9 +57582,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.0
+63:        Time:        0.001        0.001      190.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1289.637        0.019
+63: Performance:     1210.650        0.020
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -57564,9 +57600,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.7
+63:        Time:        0.001        0.001      191.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1202.171        0.020
+63: Performance:     1192.065        0.020
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file
@@ -57659,9 +57695,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.6
+63:        Time:        0.002        0.001      192.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1815.143        0.013
+63: Performance:     1851.696        0.013
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89
 63: 
@@ -57679,9 +57715,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.6
+63:        Time:        0.001        0.001      190.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1322.583        0.018
+63: Performance:     1248.179        0.019
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89
 63: 
@@ -57851,9 +57887,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.6
+63:        Time:        0.004        0.002      195.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      676.765        0.035
+63: Performance:      653.505        0.037
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -57872,9 +57908,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.6
+63:        Time:        0.002        0.001      192.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      651.777        0.037
+63: Performance:      641.647        0.037
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -57893,13 +57929,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.0
+63:        Time:        0.002        0.001      192.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      659.553        0.036
+63: Performance:      625.766        0.038
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (26 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (27 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]:
@@ -58045,9 +58081,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.7
+63:        Time:        0.004        0.002      191.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      669.266        0.036
+63: Performance:      649.304        0.037
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -58066,9 +58102,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.7
+63:        Time:        0.002        0.001      193.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      678.629        0.035
+63: Performance:      631.093        0.038
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -58087,13 +58123,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.5
+63:        Time:        0.002        0.001      192.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      663.309        0.036
+63: Performance:      605.437        0.040
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (26 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (27 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]:
@@ -58239,9 +58275,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.8
+63:        Time:        0.005        0.002      195.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      645.021        0.037
+63: Performance:      627.607        0.038
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -58260,9 +58296,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.2
+63:        Time:        0.003        0.001      193.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      627.451        0.038
+63: Performance:      598.768        0.040
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -58281,13 +58317,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.6
+63:        Time:        0.003        0.001      193.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      564.565        0.043
+63: Performance:      563.005        0.043
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (26 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (27 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]:
@@ -58433,9 +58469,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      195.7
+63:        Time:        0.005        0.002      195.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      627.543        0.038
+63: Performance:      617.913        0.039
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -58454,9 +58490,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.2
+63:        Time:        0.003        0.001      192.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      536.694        0.045
+63: Performance:      589.675        0.041
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -58475,9 +58511,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.3
+63:        Time:        0.003        0.002      193.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      613.062        0.039
+63: Performance:      518.190        0.046
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file
@@ -58614,9 +58650,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      196.0
+63:        Time:        0.004        0.002      194.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      669.193        0.036
+63: Performance:      649.783        0.037
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Update groups can not be used for this system because an incompatible virtual site type is used
 63: 
@@ -58634,9 +58670,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.4
+63:        Time:        0.002        0.001      193.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      639.508        0.038
+63: Performance:      633.422        0.038
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Update groups can not be used for this system because an incompatible virtual site type is used
 63: 
@@ -58654,13 +58690,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.7
+63:        Time:        0.003        0.001      193.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      637.757        0.038
+63: Performance:      589.675        0.041
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (46 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (47 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]:
@@ -58795,9 +58831,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.9
+63:        Time:        0.004        0.002      196.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      702.863        0.034
+63: Performance:      660.158        0.036
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841
 63: 
@@ -58817,9 +58853,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.0
+63:        Time:        0.002        0.001      193.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      668.064        0.036
+63: Performance:      623.016        0.039
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841
 63: 
@@ -58841,7 +58877,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.002        0.001      193.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      649.182        0.037
+63: Performance:      621.947        0.039
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file
@@ -58978,9 +59014,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.003      196.9
+63:        Time:        0.006        0.003      196.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      548.877        0.044
+63: Performance:      523.815        0.046
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Update groups can not be used for this system because an incompatible virtual site type is used
 63: 
@@ -58998,9 +59034,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      194.8
+63:        Time:        0.003        0.001      194.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      508.575        0.047
+63: Performance:      519.842        0.046
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Update groups can not be used for this system because an incompatible virtual site type is used
 63: 
@@ -59018,13 +59054,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      194.5
+63:        Time:        0.003        0.002      195.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      512.571        0.047
+63: Performance:      492.078        0.049
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (43 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (44 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]:
@@ -59159,9 +59195,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.003      196.6
+63:        Time:        0.005        0.003      196.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      550.545        0.044
+63: Performance:      542.115        0.044
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793
 63: 
@@ -59183,7 +59219,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.003        0.001      194.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      542.858        0.044
+63: Performance:      525.962        0.046
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793
 63: 
@@ -59203,14 +59239,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      194.6
+63:        Time:        0.003        0.002      194.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      502.696        0.048
+63: Performance:      490.524        0.049
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (60 ms)
-63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (546 ms total)
+63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (557 ms total)
 63: 
 63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -59324,9 +59360,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      194.0
+63:        Time:        0.003        0.002      194.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      894.525        0.027
+63: Performance:      894.785        0.027
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -59343,9 +59379,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      193.6
+63:        Time:        0.003        0.002      193.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      495.216        0.048
+63: Performance:      477.035        0.050
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -59362,9 +59398,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.5
+63:        Time:        0.003        0.002      193.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      642.532        0.037
+63: Performance:      502.386        0.048
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
@@ -59482,7 +59518,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.003        0.002      193.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      927.800        0.026
+63: Performance:      897.522        0.027
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -59499,9 +59535,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      193.8
+63:        Time:        0.003        0.002      193.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      469.955        0.051
+63: Performance:      495.366        0.048
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -59518,13 +59554,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.6
+63:        Time:        0.002        0.001      192.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      649.182        0.037
+63: Performance:      621.355        0.039
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (23 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (24 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -59636,9 +59672,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      197.2
+63:        Time:        0.004        0.002      196.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      598.232        0.040
+63: Performance:      695.327        0.035
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -59655,9 +59691,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      195.8
+63:        Time:        0.004        0.002      196.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      519.346        0.046
+63: Performance:      388.273        0.062
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -59674,9 +59710,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      191.0
+63:        Time:        0.003        0.002      190.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      501.536        0.048
+63: Performance:      498.166        0.048
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file
@@ -59792,9 +59828,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      197.2
+63:        Time:        0.005        0.003      197.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      607.314        0.040
+63: Performance:      565.088        0.042
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -59811,9 +59847,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      195.7
+63:        Time:        0.003        0.002      195.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      515.081        0.047
+63: Performance:      493.119        0.049
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -59830,9 +59866,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      191.0
+63:        Time:        0.003        0.002      190.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      516.713        0.046
+63: Performance:      483.829        0.050
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file
@@ -59935,9 +59971,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      194.5
+63:        Time:        0.003        0.002      194.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      865.252        0.028
+63: Performance:      866.591        0.028
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -59953,9 +59989,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      192.0
+63:        Time:        0.003        0.002      193.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      509.688        0.047
+63: Performance:      490.376        0.049
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -59971,13 +60007,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.9
+63:        Time:        0.003        0.001      192.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      628.176        0.038
+63: Performance:      591.064        0.041
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (35 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (36 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -60078,9 +60114,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      194.1
+63:        Time:        0.003        0.002      194.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      907.839        0.026
+63: Performance:      909.581        0.026
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806
 63: 
@@ -60098,9 +60134,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.6
+63:        Time:        0.003        0.002      193.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      519.263        0.046
+63: Performance:      496.649        0.048
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806
 63: 
@@ -60118,13 +60154,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.3
+63:        Time:        0.002        0.001      192.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      642.026        0.037
+63: Performance:      615.027        0.039
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (94 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (95 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]:
@@ -60223,9 +60259,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      194.6
+63:        Time:        0.004        0.002      194.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      793.891        0.030
+63: Performance:      788.606        0.030
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60241,9 +60277,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      193.9
+63:        Time:        0.003        0.002      193.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      457.432        0.052
+63: Performance:      452.922        0.053
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60259,13 +60295,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      192.9
+63:        Time:        0.003        0.001      192.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      591.278        0.041
+63: Performance:      586.810        0.041
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (33 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (34 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]:
@@ -60366,9 +60402,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.0
+63:        Time:        0.004        0.002      194.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      803.940        0.030
+63: Performance:      804.570        0.030
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843
 63: 
@@ -60386,9 +60422,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      193.7
+63:        Time:        0.003        0.002      194.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      475.159        0.051
+63: Performance:      444.466        0.054
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843
 63: 
@@ -60406,14 +60442,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.4
+63:        Time:        0.003        0.001      192.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      536.959        0.045
+63: Performance:      585.651        0.041
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (37 ms)
-63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (299 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (38 ms)
+63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (305 ms total)
 63: 
 63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -60484,9 +60520,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.2
+63:        Time:        0.001        0.001      191.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1979.625        0.012
+63: Performance:     2035.887        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60502,9 +60538,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.4
+63:        Time:        0.001        0.001      189.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1322.047        0.018
+63: Performance:     1265.615        0.019
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60520,13 +60556,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.1
+63:        Time:        0.001        0.001      189.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1330.678        0.018
+63: Performance:     1258.291        0.019
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -60597,9 +60633,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.8
+63:        Time:        0.001        0.001      191.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2114.862        0.011
+63: Performance:     2098.295        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -60617,9 +60653,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.5
+63:        Time:        0.001        0.001      190.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1418.656        0.017
+63: Performance:     1274.020        0.019
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -60637,9 +60673,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.2
+63:        Time:        0.001        0.001      189.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1314.058        0.018
+63: Performance:     1317.242        0.018
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
@@ -60722,9 +60758,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.1
+63:        Time:        0.001        0.001      191.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2031.858        0.012
+63: Performance:     1985.367        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60740,9 +60776,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.6
+63:        Time:        0.001        0.001      189.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1368.649        0.018
+63: Performance:     1349.396        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60758,13 +60794,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.3
+63:        Time:        0.001        0.001      190.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1339.421        0.018
+63: Performance:     1202.615        0.020
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -60845,9 +60881,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.8
+63:        Time:        0.001        0.001      190.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2169.987        0.011
+63: Performance:     2041.284        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -60865,9 +60901,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.5
+63:        Time:        0.001        0.001      189.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1415.578        0.017
+63: Performance:     1350.514        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -60885,13 +60921,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.3
+63:        Time:        0.001        0.001      189.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1272.032        0.019
+63: Performance:     1239.168        0.019
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -60960,9 +60996,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.3
+63:        Time:        0.002        0.001      194.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1590.652        0.015
+63: Performance:     1569.978        0.015
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60978,9 +61014,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      194.4
+63:        Time:        0.002        0.001      193.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1040.348        0.023
+63: Performance:      985.642        0.024
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60996,9 +61032,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.8
+63:        Time:        0.002        0.001      187.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      939.099        0.026
+63: Performance:      860.779        0.028
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file
@@ -61073,9 +61109,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.1
+63:        Time:        0.002        0.001      193.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1555.313        0.015
+63: Performance:     1581.261        0.015
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -61093,9 +61129,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      193.6
+63:        Time:        0.002        0.001      191.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1040.680        0.023
+63: Performance:      972.708        0.025
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -61113,13 +61149,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.6
+63:        Time:        0.002        0.001      188.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      965.509        0.025
+63: Performance:      906.725        0.026
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (12 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]:
@@ -61188,9 +61224,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.3
+63:        Time:        0.002        0.001      195.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1383.160        0.017
+63: Performance:     1349.528        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -61206,9 +61242,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.2
+63:        Time:        0.002        0.001      194.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      942.900        0.025
+63: Performance:      881.484        0.027
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -61224,13 +61260,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.9
+63:        Time:        0.002        0.001      188.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      877.216        0.027
+63: Performance:      798.407        0.030
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (12 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]:
@@ -61301,9 +61337,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.3
+63:        Time:        0.002        0.001      193.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1370.239        0.018
+63: Performance:     1361.156        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -61321,9 +61357,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.5
+63:        Time:        0.002        0.001      193.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      950.872        0.025
+63: Performance:      914.351        0.026
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -61341,14 +61377,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      188.6
+63:        Time:        0.002        0.001      188.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      861.461        0.028
+63: Performance:      829.896        0.029
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms)
-63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (90 ms total)
+63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (93 ms total)
 63: 
 63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -61430,9 +61466,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      187.6
+63:        Time:        0.001        0.001      191.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1972.021        0.012
+63: Performance:     2006.055        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -61449,9 +61485,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.5
+63:        Time:        0.001        0.001      189.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1342.730        0.018
+63: Performance:     1268.569        0.019
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -61470,11 +61506,11 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.001        0.001      189.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1300.435        0.018
+63: Performance:     1217.428        0.020
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms)
 63: [ RUN      ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -61554,9 +61590,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.9
+63:        Time:        0.002        0.001      194.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1535.542        0.016
+63: Performance:     1505.521        0.016
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -61573,9 +61609,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.3
+63:        Time:        0.002        0.001      194.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      989.830        0.024
+63: Performance:      762.565        0.031
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -61592,14 +61628,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.7
+63:        Time:        0.002        0.001      189.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      951.427        0.025
+63: Performance:      902.710        0.027
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms)
-63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (22 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms)
+63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (23 ms total)
 63: 
 63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -61670,9 +61706,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.8
+63:        Time:        0.001        0.001      190.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2037.233        0.012
+63: Performance:     1933.645        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -61688,9 +61724,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      188.9
+63:        Time:        0.001        0.001      188.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1334.489        0.018
+63: Performance:     1264.634        0.019
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -61706,9 +61742,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.6
+63:        Time:        0.001        0.001      189.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1253.937        0.019
+63: Performance:     1206.173        0.020
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
@@ -61781,9 +61817,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.3
+63:        Time:        0.001        0.001      186.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1609.771        0.015
+63: Performance:     1904.945        0.013
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -61799,9 +61835,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.0
+63:        Time:        0.001        0.001      188.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1342.730        0.018
+63: Performance:     1305.118        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -61817,13 +61853,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.4
+63:        Time:        0.001        0.001      188.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1174.889        0.020
+63: Performance:     1147.604        0.021
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms)
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -61902,9 +61938,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.0
+63:        Time:        0.002        0.001      190.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2059.710        0.012
+63: Performance:     1840.082        0.013
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -61920,9 +61956,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.4
+63:        Time:        0.001        0.001      188.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1342.730        0.018
+63: Performance:     1266.598        0.019
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -61938,13 +61974,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.9
+63:        Time:        0.002        0.001      191.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1284.051        0.019
+63: Performance:      783.071        0.031
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms)
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -62023,9 +62059,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.1
+63:        Time:        0.001        0.001      190.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2050.797        0.012
+63: Performance:     2017.882        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -62041,9 +62077,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.0
+63:        Time:        0.001        0.001      188.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1020.491        0.024
+63: Performance:     1296.300        0.019
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -62059,9 +62095,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.6
+63:        Time:        0.001        0.001      188.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1241.054        0.019
+63: Performance:     1236.819        0.019
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file
@@ -62134,9 +62170,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.8
+63:        Time:        0.002        0.001      194.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1477.006        0.016
+63: Performance:     1411.685        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -62152,9 +62188,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.0
+63:        Time:        0.002        0.001      193.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      960.958        0.025
+63: Performance:      876.981        0.027
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -62170,13 +62206,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      189.1
+63:        Time:        0.002        0.001      188.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      896.260        0.027
+63: Performance:      874.629        0.027
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (12 ms)
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -62245,9 +62281,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.3
+63:        Time:        0.002        0.001      194.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1479.845        0.016
+63: Performance:     1492.392        0.016
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -62263,9 +62299,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.7
+63:        Time:        0.002        0.001      193.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      967.514        0.025
+63: Performance:      872.756        0.027
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -62281,13 +62317,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.2
+63:        Time:        0.002        0.001      188.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      893.314        0.027
+63: Performance:      852.900        0.028
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (12 ms)
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 63: [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms)
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7
@@ -62358,9 +62394,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.9
+63:        Time:        0.002        0.001      194.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1294.786        0.019
+63: Performance:     1281.588        0.019
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -62376,9 +62412,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.3
+63:        Time:        0.002        0.001      193.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      877.925        0.027
+63: Performance:      849.347        0.028
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -62394,14 +62430,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.6
+63:        Time:        0.002        0.001      188.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      848.684        0.028
+63: Performance:      763.279        0.031
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms)
-63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (79 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms)
+63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (82 ms total)
 63: 
 63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -62472,9 +62508,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      195.5
+63:        Time:        0.003        0.001      195.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      982.238        0.024
+63: Performance:     1003.681        0.024
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -62490,9 +62526,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.5
+63:        Time:        0.002        0.001      193.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      741.416        0.032
+63: Performance:      695.710        0.034
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -62508,9 +62544,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.0
+63:        Time:        0.002        0.001      188.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      692.902        0.035
+63: Performance:      636.140        0.038
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
@@ -62615,9 +62651,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      189.7
+63:        Time:        0.002        0.001      190.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1721.798        0.014
+63: Performance:     1638.892        0.015
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -62634,9 +62670,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      188.7
+63:        Time:        0.001        0.001      188.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1159.847        0.021
+63: Performance:     1111.619        0.022
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -62653,13 +62689,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.2
+63:        Time:        0.001        0.001      188.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1101.483        0.022
+63: Performance:      977.372        0.025
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms)
 63: [ RUN      ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -62757,9 +62793,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.3
+63:        Time:        0.002        0.001      193.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1340.134        0.018
+63: Performance:     1252.662        0.019
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -62776,9 +62812,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.1
+63:        Time:        0.002        0.001      192.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      837.353        0.029
+63: Performance:      821.121        0.029
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -62795,18 +62831,18 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.6
+63:        Time:        0.002        0.001      189.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      863.514        0.028
+63: Performance:      822.570        0.029
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (13 ms)
-63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (25 ms total)
+63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (26 ms total)
 63: 
 63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0
-63: Setting the AWH bias MC random seed to -67166337
+63: Setting the AWH bias MC random seed to -8560913
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]:
 63:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -62837,7 +62873,7 @@
 63:        3         1         0     158.667 deg          0.000 deg
 63: 
 63: There were 3 NOTEs
-63: Setting the AWH bias MC random seed to -17826005
+63: Setting the AWH bias MC random seed to -541624545
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]:
 63:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -62917,9 +62953,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      193.2
+63:        Time:        0.005        0.003      194.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      687.950        0.035
+63: Performance:      542.401        0.044
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -62935,9 +62971,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      189.8
+63:        Time:        0.002        0.001      190.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      617.005        0.039
+63: Performance:      594.837        0.040
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -62953,15 +62989,15 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      190.2
+63:        Time:        0.003        0.002      190.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      573.197        0.042
+63: Performance:      495.818        0.048
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (34 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (35 ms)
 63: [ RUN      ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1
-63: Setting the AWH bias MC random seed to -553779205
+63: Setting the AWH bias MC random seed to 1034277854
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
 63:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -62992,7 +63028,7 @@
 63:        3         1         0     158.667 deg          0.000 deg
 63: 
 63: There were 3 NOTEs
-63: Setting the AWH bias MC random seed to 2146926555
+63: Setting the AWH bias MC random seed to -269796365
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
 63:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -63072,9 +63108,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      193.2
+63:        Time:        0.005        0.002      192.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      680.428        0.035
+63: Performance:      616.491        0.039
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -63090,9 +63126,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      187.7
+63:        Time:        0.003        0.001      189.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      597.233        0.040
+63: Performance:      542.677        0.044
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -63108,14 +63144,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      190.3
+63:        Time:        0.003        0.001      190.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      555.147        0.043
+63: Performance:      524.693        0.046
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (33 ms)
-63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (67 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (34 ms)
+63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (70 ms total)
 63: 
 63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -63208,9 +63244,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.006        0.003      197.7
+63:        Time:        0.007        0.004      197.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      453.919        0.053
+63: Performance:      397.766        0.060
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -63228,7 +63264,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.005        0.003      197.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      301.822        0.080
+63: Performance:      294.678        0.081
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -63244,14 +63280,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      192.0
+63:        Time:        0.005        0.002      191.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      334.684        0.072
+63: Performance:      322.473        0.074
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (37 ms)
-63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (37 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (38 ms)
+63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (38 ms total)
 63: 
 63: [----------] 3 tests from Checking/InitialConstraintsTest
 63: [ RUN      ] Checking/InitialConstraintsTest.Works/0
@@ -63282,7 +63318,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to 1841168265
+63: Setting the LD random seed to -136453343
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -63307,9 +63343,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      185.0
+63:        Time:        0.001        0.001      184.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      364.759        0.066
+63: Performance:      339.473        0.071
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/0 (4 ms)
 63: [ RUN      ] Checking/InitialConstraintsTest.Works/1
@@ -63340,7 +63376,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to -1620639778
+63: Setting the LD random seed to -1078070020
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -63365,9 +63401,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.6
+63:        Time:        0.001        0.001      191.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      270.641        0.089
+63: Performance:      258.295        0.093
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/1 (4 ms)
 63: [ RUN      ] Checking/InitialConstraintsTest.Works/2
@@ -63404,7 +63440,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to -80904485
+63: Setting the LD random seed to -570590023
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -63429,17 +63465,17 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      185.9
+63:        Time:        0.001        0.000      185.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      362.932        0.066
+63: Performance:      358.800        0.067
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/2 (4 ms)
 63: [----------] 3 tests from Checking/InitialConstraintsTest (13 ms total)
 63: 
 63: [----------] Global test environment tear-down
-63: [==========] 76 tests from 13 test suites ran. (1380 ms total)
+63: [==========] 76 tests from 13 test suites ran. (1409 ms total)
 63: [  PASSED  ] 76 tests.
-63/87 Test #63: MdrunIOTests ..............................   Passed    1.40 sec
+63/87 Test #63: MdrunIOTests ..............................   Passed    1.43 sec
 test 64
       Start 64: MdrunTestsOneRank
 
@@ -63490,7 +63526,7 @@
 64: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules
 64: starting mdrun 'Channel_coco in octane membrane'
 64: 2 steps,      0.0 ps.
-64: Setting the LD random seed to -671352002
+64: Setting the LD random seed to -536876301
 64: 
 64: Generated 330891 of the 330891 non-bonded parameter combinations
 64: 
@@ -63532,13 +63568,13 @@
 64: 
 64: Writing final coordinates.
 64: 
-64: NOTE: 39 % of the run time was spent in pair search,
+64: NOTE: 33 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.293        0.147      199.9
+64:        Time:        0.159        0.080      199.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:        8.843        2.714
+64: Performance:       16.262        1.476
 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 64: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps
 64: 
@@ -63563,15 +63599,15 @@
 64: 
 64: Writing final coordinates.
 64: 
-64: NOTE: 29 % of the run time was spent in pair search,
+64: NOTE: 31 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.206        0.103      199.8
+64:        Time:        0.221        0.111      199.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       12.598        1.905
-64: [       OK ] CompelTest.SwapCanRun (527 ms)
-64: [----------] 1 test from CompelTest (527 ms total)
+64: Performance:       11.710        2.050
+64: [       OK ] CompelTest.SwapCanRun (436 ms)
+64: [----------] 1 test from CompelTest (437 ms total)
 64: 
 64: [----------] 6 tests from BondedInteractionsTest
 64: [ RUN      ] BondedInteractionsTest.NormalBondWorks
@@ -63613,14 +63649,14 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 17 % of the run time was spent in pair search,
+64: NOTE: 18 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      185.4
+64:        Time:        0.000        0.000      187.3
 64:                  (ns/day)    (hour/ns)
-64: Performance:      462.820        0.052
-64: Setting the LD random seed to -1073758914
+64: Performance:      435.039        0.055
+64: Setting the LD random seed to -420827521
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -63667,14 +63703,14 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 16 % of the run time was spent in pair search,
+64: NOTE: 63 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      184.6
+64:        Time:        0.001        0.000      193.5
 64:                  (ns/day)    (hour/ns)
-64: Performance:      491.040        0.049
-64: Setting the LD random seed to 1968152027
+64: Performance:      196.310        0.122
+64: Setting the LD random seed to -436541570
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -63721,21 +63757,18 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 16 % of the run time was spent in pair search,
-64:       you might want to increase nstlist (this has no effect on accuracy)
-64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      184.2
+64:        Time:        0.001        0.000      192.4
 64:                  (ns/day)    (hour/ns)
-64: Performance:      511.847        0.047
-64: Setting the LD random seed to 1472179647
+64: Performance:      196.736        0.122
+64: Setting the LD random seed to 528464894
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
 64: Excluding 3 bonded neighbours molecule type 'butane'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] BondedInteractionsTest.NormalAngleWorks (4 ms)
+64: [       OK ] BondedInteractionsTest.NormalAngleWorks (3 ms)
 64: [ RUN      ] BondedInteractionsTest.TabulatedAngleWorks
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]:
@@ -63775,14 +63808,14 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 17 % of the run time was spent in pair search,
+64: NOTE: 16 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      184.8
+64:        Time:        0.000        0.000      185.4
 64:                  (ns/day)    (hour/ns)
-64: Performance:      539.268        0.045
-64: Setting the LD random seed to -303091715
+64: Performance:      464.005        0.052
+64: Setting the LD random seed to 798939519
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -63829,21 +63862,21 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 14 % of the run time was spent in pair search,
+64: NOTE: 15 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      184.2
+64:        Time:        0.000        0.000      187.4
 64:                  (ns/day)    (hour/ns)
-64: Performance:      485.124        0.049
-64: Setting the LD random seed to -228376579
+64: Performance:      415.106        0.058
+64: Setting the LD random seed to -4418
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
 64: Excluding 3 bonded neighbours molecule type 'butane'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms)
+64: [       OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms)
 64: [ RUN      ] BondedInteractionsTest.TabulatedDihedralWorks
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]:
@@ -63883,14 +63916,14 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 16 % of the run time was spent in pair search,
+64: NOTE: 17 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      185.4
+64:        Time:        0.000        0.000      184.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:      500.536        0.048
-64: Setting the LD random seed to 1744824308
+64: Performance:      504.718        0.048
+64: Setting the LD random seed to -139105365
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -63898,7 +63931,7 @@
 64: 
 64: This run will generate roughly 0 Mb of data
 64: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms)
-64: [----------] 6 tests from BondedInteractionsTest (25 ms total)
+64: [----------] 6 tests from BondedInteractionsTest (24 ms total)
 64: 
 64: [----------] 2 tests from BoxDeformationTest
 64: [ RUN      ] BoxDeformationTest.flowDoesNotAffectEkin
@@ -63933,21 +63966,21 @@
 64: starting mdrun 'Argon'
 64: 0 steps,      0.0 ps.
 64: 
-64: NOTE: 23 % of the run time was spent in pair search,
+64: NOTE: 24 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      159.6
+64:        Time:        0.000        0.000      161.3
 64:                  (ns/day)    (hour/ns)
-64: Performance:     1285.063        0.019
+64: Performance:     1168.993        0.021
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -134807690
+64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -9469969
 64: 
 64: Generated 1 of the 1 non-bonded parameter combinations
 64: 
 64: Excluding 1 bonded neighbours molecule type 'Argon'
 64: 
-64: Setting gen_seed to -75830213
+64: Setting gen_seed to -137484321
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -63980,7 +64013,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'spc2'
 64: 20 steps,      0.0 ps.
-64: Setting the LD random seed to -1819444238
+64: Setting the LD random seed to -134231429
 64: 
 64: Generated 330891 of the 330891 non-bonded parameter combinations
 64: 
@@ -64003,12 +64036,12 @@
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.074        0.037      199.7
+64:        Time:        0.072        0.036      199.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:       97.617        0.246
+64: Performance:      101.174        0.237
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (1350 ms)
-64: [----------] 2 tests from BoxDeformationTest (1354 ms total)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (1314 ms)
+64: [----------] 2 tests from BoxDeformationTest (1319 ms total)
 64: 
 64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest
 64: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0
@@ -64046,7 +64079,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'UNNAMED in water'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -1478557961
+64: Setting the LD random seed to 1052767199
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -64066,14 +64099,10 @@
 64: 
 64: Writing final coordinates.
 64: 
-64: NOTE: 20 % of the run time was spent in domain decomposition,
-64:       5 % of the run time was spent in pair search,
-64:       you might want to increase nstlist (this has no effect on accuracy)
-64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.711        0.356      200.0
+64:        Time:        0.093        0.046      199.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:        1.215       19.755
+64: Performance:        9.296        2.582
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 64:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -64108,7 +64137,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'UNNAMED in water'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -336133123
+64: Setting the LD random seed to 2147450827
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -64129,9 +64158,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.085        0.043      199.7
+64:        Time:        0.083        0.041      199.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:       10.144        2.366
+64: Performance:       10.432        2.301
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
 64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         trr version: GMX_trn_file (single precision)
@@ -64139,7 +64168,7 @@
 64: 
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (25168 ms)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23740 ms)
 64: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
@@ -64175,7 +64204,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'UNNAMED in water'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -545918059
+64: Setting the LD random seed to -71979491
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -64196,9 +64225,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.094        0.047      199.7
+64:        Time:        0.093        0.047      199.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:        9.135        2.627
+64: Performance:        9.290        2.584
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 64:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -64235,7 +64264,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'UNNAMED in water'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -538006529
+64: Setting the LD random seed to 1065065727
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -64260,17 +64289,17 @@
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.084        0.042      199.7
+64:        Time:        0.083        0.042      199.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:       10.279        2.335
+64: Performance:       10.360        2.317
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
 64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 64: 
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (133 ms)
-64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (25302 ms total)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (130 ms)
+64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23871 ms total)
 64: 
 64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest
 64: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0
@@ -64301,7 +64330,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'spc2'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -562303044
+64: Setting the LD random seed to 2131269492
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -64316,9 +64345,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.042        0.021      199.3
+64:        Time:        0.041        0.020      199.3
 64:                  (ns/day)    (hour/ns)
-64: Performance:       20.706        1.159
+64: Performance:       21.233        1.130
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 64:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -64348,7 +64377,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'spc2'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -1719683083
+64: Setting the LD random seed to -1678770179
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -64363,17 +64392,17 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.048        0.024      199.4
+64:        Time:        0.047        0.023      199.4
 64:                  (ns/day)    (hour/ns)
-64: Performance:       18.015        1.332
+64: Performance:       18.470        1.299
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
 64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 64: 
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (65 ms)
-64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (65 ms total)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (62 ms)
+64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (62 ms total)
 64: 
 64: [----------] 12 tests from FreezeWorks/FreezeGroupTest
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/0
@@ -64450,12 +64479,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.089        0.044      199.7
+64:        Time:        0.087        0.044      199.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:       17.497        1.372
+64: Performance:       17.790        1.349
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (61 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (59 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/1
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
@@ -64529,12 +64558,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.091        0.046      199.7
+64:        Time:        0.090        0.045      199.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:       17.036        1.409
+64: Performance:       17.327        1.385
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (63 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (60 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/2
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
@@ -64609,12 +64638,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.088        0.044      199.7
+64:        Time:        0.087        0.044      199.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:       17.721        1.354
+64: Performance:       17.800        1.348
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (61 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (59 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/3
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]:
@@ -64689,9 +64718,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.115        0.058      199.8
+64:        Time:        0.116        0.058      199.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       13.488        1.779
+64: Performance:       13.434        1.787
 64: 
 64: 
 64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (73 ms)
@@ -64768,12 +64797,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.117        0.059      199.8
+64:        Time:        0.118        0.059      199.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       13.291        1.806
+64: Performance:       13.149        1.825
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (73 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (74 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
 64: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped
 64: Parrinello-Rahman is not implemented in md-vv.
@@ -64847,12 +64876,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.106        0.053      199.8
+64:        Time:        0.108        0.054      199.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       14.592        1.645
+64: Performance:       14.405        1.666
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (70 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (72 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/7
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
@@ -64922,12 +64951,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.109        0.055      199.8
+64:        Time:        0.110        0.055      199.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       14.197        1.690
+64: Performance:       14.131        1.698
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (72 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (73 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/8
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
@@ -64999,10 +65028,10 @@
 64:                Core t (s)   Wall t (s)        (%)
 64:        Time:        0.108        0.054      199.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       14.338        1.674
+64: Performance:       14.422        1.664
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (72 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (71 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/9
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
@@ -65072,12 +65101,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.087        0.043      199.7
+64:        Time:        0.085        0.043      199.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:       17.925        1.339
+64: Performance:       18.166        1.321
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (78 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (76 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/10
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]:
@@ -65147,12 +65176,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.089        0.045      199.7
+64:        Time:        0.088        0.044      199.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:       17.419        1.378
+64: Performance:       17.693        1.356
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (79 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (77 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/11
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
@@ -65222,13 +65251,13 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.086        0.043      199.7
+64:        Time:        0.085        0.042      199.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:       18.120        1.325
+64: Performance:       18.313        1.311
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (77 ms)
-64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (783 ms total)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (75 ms)
+64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (776 ms total)
 64: 
 64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest
 64: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0
@@ -65274,7 +65303,7 @@
 64: 
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
-64: Setting gen_seed to -201900145
+64: Setting gen_seed to -1140861265
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -65286,11 +65315,11 @@
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.065        0.032      199.6
+64:        Time:        0.064        0.032      199.6
 64:                  (ns/day)    (hour/ns)
-64: Performance:       47.894        0.501
+64: Performance:       48.508        0.495
 64: 
-64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (40 ms)
+64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (39 ms)
 64: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]:
@@ -65333,7 +65362,7 @@
 64: 
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
-64: Setting gen_seed to -16777284
+64: Setting gen_seed to -1182960491
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -65347,9 +65376,9 @@
 64:                Core t (s)   Wall t (s)        (%)
 64:        Time:        0.065        0.032      199.6
 64:                  (ns/day)    (hour/ns)
-64: Performance:       47.856        0.502
+64: Performance:       47.929        0.501
 64: 
-64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (40 ms)
+64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (39 ms)
 64: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]:
@@ -65393,7 +65422,7 @@
 64: 
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
-64: Setting gen_seed to 2143027194
+64: Setting gen_seed to 1643517949
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -65402,11 +65431,11 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.087        0.043      199.7
+64:        Time:        0.085        0.042      199.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       35.832        0.670
+64: Performance:       36.665        0.655
 64: 
-64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (50 ms)
+64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (48 ms)
 64: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]:
@@ -65449,7 +65478,7 @@
 64: 
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
-64: Setting gen_seed to -414319617
+64: Setting gen_seed to 1577057115
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -65458,19 +65487,19 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.086        0.043      199.7
+64:        Time:        0.084        0.042      199.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       36.179        0.663
+64: Performance:       36.769        0.653
 64: 
-64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (51 ms)
-64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (183 ms total)
+64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (49 ms)
+64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (178 ms total)
 64: 
 64: [----------] Global test environment tear-down
-64: [==========] 28 tests from 7 test suites ran. (28301 ms total)
+64: [==========] 28 tests from 7 test suites ran. (26719 ms total)
 64: [  PASSED  ] 27 tests.
 64: [  SKIPPED ] 1 test, listed below:
 64: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
-64/87 Test #64: MdrunTestsOneRank .........................   Passed   28.33 sec
+64/87 Test #64: MdrunTestsOneRank .........................   Passed   26.74 sec
 test 65
       Start 65: MdrunTestsTwoRanks
 
@@ -65521,7 +65550,7 @@
 65: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules
 65: starting mdrun 'Channel_coco in octane membrane'
 65: 2 steps,      0.0 ps.
-65: Setting the LD random seed to 1731700605
+65: Setting the LD random seed to 2130665421
 65: 
 65: Generated 330891 of the 330891 non-bonded parameter combinations
 65: 
@@ -65566,25 +65595,19 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 63.8%.
-65:  The balanceable part of the MD step is 16%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 10.1%.
+65:  Average load imbalance: 1.8%.
+65:  The balanceable part of the MD step is 27%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 65: 
-65: NOTE: 10.1 % of the available CPU time was lost due to load imbalance
-65:       in the domain decomposition.
-65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
-65:       You can also consider manually changing the decomposition (option -dd);
-65:       e.g. by using fewer domains along the box dimension in which there is
-65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 19 % of the run time was spent in domain decomposition,
-65:       9 % of the run time was spent in pair search,
+65: NOTE: 15 % of the run time was spent in domain decomposition,
+65:       25 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        2.162        0.541      399.9
+65:        Time:        0.591        0.148      399.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:        2.398       10.010
+65: Performance:        8.764        2.738
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps
 65: 
@@ -65609,15 +65632,15 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 14 % of the run time was spent in pair search,
+65: NOTE: 16 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.705        0.176      399.8
+65:        Time:        0.367        0.092      399.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.346        3.267
-65: [       OK ] CompelTest.SwapCanRun (1443 ms)
-65: [----------] 1 test from CompelTest (1443 ms total)
+65: Performance:       14.126        1.699
+65: [       OK ] CompelTest.SwapCanRun (647 ms)
+65: [----------] 1 test from CompelTest (647 ms total)
 65: 
 65: [----------] 6 tests from BondedInteractionsTest
 65: [ RUN      ] BondedInteractionsTest.NormalBondWorks
@@ -65659,22 +65682,22 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 25 % of the run time was spent in domain decomposition,
-65:       13 % of the run time was spent in pair search,
+65: NOTE: 56 % of the run time was spent in domain decomposition,
+65:       3 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.638        0.159      399.9
+65:        Time:        0.003        0.001      392.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:        0.542       44.292
-65: Setting the LD random seed to 1744813003
+65: Performance:       96.934        0.248
+65: Setting the LD random seed to -2359811
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.NormalBondWorks (254 ms)
+65: [       OK ] BondedInteractionsTest.NormalBondWorks (6 ms)
 65: [ RUN      ] BondedInteractionsTest.TabulatedBondWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]:
@@ -65714,22 +65737,22 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 36 % of the run time was spent in domain decomposition,
-65:       29 % of the run time was spent in pair search,
+65: NOTE: 33 % of the run time was spent in domain decomposition,
+65:       27 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.608        0.152      399.9
+65:        Time:        0.033        0.008      399.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:        0.568       42.257
-65: Setting the LD random seed to -2265233
+65: Performance:       10.516        2.282
+65: Setting the LD random seed to -168820753
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.TabulatedBondWorks (267 ms)
+65: [       OK ] BondedInteractionsTest.TabulatedBondWorks (15 ms)
 65: [ RUN      ] BondedInteractionsTest.NormalAngleWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]:
@@ -65769,22 +65792,22 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 76 % of the run time was spent in domain decomposition,
-65:       9 % of the run time was spent in pair search,
+65: NOTE: 35 % of the run time was spent in domain decomposition,
+65:       27 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.255        0.064      399.9
+65:        Time:        0.034        0.009      398.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:        1.354       17.720
-65: Setting the LD random seed to -3146258
+65: Performance:       10.127        2.370
+65: Setting the LD random seed to 1413349295
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.NormalAngleWorks (180 ms)
+65: [       OK ] BondedInteractionsTest.NormalAngleWorks (15 ms)
 65: [ RUN      ] BondedInteractionsTest.TabulatedAngleWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]:
@@ -65824,22 +65847,22 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 27 % of the run time was spent in domain decomposition,
-65:       22 % of the run time was spent in pair search,
+65: NOTE: 36 % of the run time was spent in domain decomposition,
+65:       29 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.042        0.010      399.1
+65:        Time:        0.032        0.008      398.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:        8.301        2.891
-65: Setting the LD random seed to 2099248127
+65: Performance:       10.897        2.202
+65: Setting the LD random seed to -276824077
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (57 ms)
+65: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (15 ms)
 65: [ RUN      ] BondedInteractionsTest.NormalDihedralWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]:
@@ -65879,22 +65902,22 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 25 % of the run time was spent in domain decomposition,
-65:       17 % of the run time was spent in pair search,
+65: NOTE: 15 % of the run time was spent in domain decomposition,
+65:       10 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.509        0.127      399.9
+65:        Time:        0.001        0.000      374.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:        0.679       35.353
-65: Setting the LD random seed to -539008643
+65: Performance:      408.324        0.059
+65: Setting the LD random seed to -17891601
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.NormalDihedralWorks (306 ms)
+65: [       OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms)
 65: [ RUN      ] BondedInteractionsTest.TabulatedDihedralWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]:
@@ -65934,23 +65957,23 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 85 % of the run time was spent in domain decomposition,
-65:       1 % of the run time was spent in pair search,
+65: NOTE: 30 % of the run time was spent in domain decomposition,
+65:       14 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.520        0.130      399.9
+65:        Time:        0.036        0.009      399.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:        0.665       36.107
-65: Setting the LD random seed to -65921
+65: Performance:        9.615        2.496
+65: Setting the LD random seed to -541614345
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (1107 ms)
-65: [----------] 6 tests from BondedInteractionsTest (2174 ms total)
+65: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (16 ms)
+65: [----------] 6 tests from BondedInteractionsTest (75 ms total)
 65: 
 65: [----------] 2 tests from BoxDeformationTest
 65: [ RUN      ] BoxDeformationTest.flowDoesNotAffectEkin
@@ -65985,30 +66008,30 @@
 65: starting mdrun 'Argon'
 65: 0 steps,      0.0 ps.
 65: 
-65: NOTE: 52 % of the run time was spent in domain decomposition,
+65: NOTE: 60 % of the run time was spent in domain decomposition,
 65:       5 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 29 % of the run time was spent communicating energies,
+65: NOTE: 7 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.194        0.049      399.3
+65:        Time:        0.044        0.012      372.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:        3.562        6.739
+65: Performance:       14.709        1.632
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -673737269
+65: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 2128079735
 65: 
 65: Generated 1 of the 1 non-bonded parameter combinations
 65: 
 65: Excluding 1 bonded neighbours molecule type 'Argon'
 65: 
-65: Setting gen_seed to 2034235135
+65: Setting gen_seed to 1600109172
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (201 ms)
+65: [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (25 ms)
 65: [ RUN      ] BoxDeformationTest.EnergiesWithinTolerances
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]:
@@ -66036,7 +66059,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 20 steps,      0.0 ps.
-65: Setting the LD random seed to 1467837231
+65: Setting the LD random seed to -671907961
 65: 
 65: Generated 330891 of the 330891 non-bonded parameter combinations
 65: 
@@ -66057,18 +66080,18 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 2.6%.
-65:  The balanceable part of the MD step is 29%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+65:  Average load imbalance: 0.1%.
+65:  The balanceable part of the MD step is 33%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 0.0%.
 65: 
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.984        0.246      399.9
+65:        Time:        0.826        0.207      399.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       14.747        1.627
+65: Performance:       17.559        1.367
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (2014 ms)
-65: [----------] 2 tests from BoxDeformationTest (2216 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (1565 ms)
+65: [----------] 2 tests from BoxDeformationTest (1590 ms total)
 65: 
 65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest
 65: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0
@@ -66106,7 +66129,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'UNNAMED in water'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -34349297
+65: Setting the LD random seed to -11077649
 65: 
 65: Generated 2211 of the 2211 non-bonded parameter combinations
 65: 
@@ -66126,14 +66149,13 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 14 % of the run time was spent in domain decomposition,
-65:       3 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
+65: NOTE: 11 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.265        0.066      399.6
+65:        Time:        0.009        0.002      389.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:        6.524        3.679
+65: Performance:      195.284        0.123
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 65:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -66168,7 +66190,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'UNNAMED in water'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -1225141259
+65: Setting the LD random seed to -309348385
 65: 
 65: Generated 2211 of the 2211 non-bonded parameter combinations
 65: 
@@ -66188,13 +66210,13 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 9 % of the run time was spent communicating energies,
+65: NOTE: 15 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        1.364        0.341      399.9
+65:        Time:        0.007        0.002      387.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:        1.267       18.948
+65: Performance:      229.171        0.105
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
 65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         trr version: GMX_trn_file (single precision)
@@ -66202,7 +66224,7 @@
 65: 
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (27218 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23696 ms)
 65: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
@@ -66238,7 +66260,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'UNNAMED in water'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -17846417
+65: Setting the LD random seed to -13129253
 65: 
 65: Generated 2211 of the 2211 non-bonded parameter combinations
 65: 
@@ -66258,10 +66280,13 @@
 65: 
 65: Writing final coordinates.
 65: 
+65: NOTE: 16 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
+65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.366        0.092      399.7
+65:        Time:        0.011        0.003      383.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        4.716        5.090
+65: Performance:      149.051        0.161
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 65:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -66298,7 +66323,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'UNNAMED in water'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -1108476431
+65: Setting the LD random seed to -275392337
 65: 
 65: Generated 2211 of the 2211 non-bonded parameter combinations
 65: 
@@ -66318,21 +66343,21 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 8 % of the run time was spent communicating energies,
+65: NOTE: 21 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.471        0.118      399.7
+65:        Time:        0.010        0.003      380.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:        3.666        6.547
+65: Performance:      166.753        0.144
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
 65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 65: 
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (395 ms)
-65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (27614 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (56 ms)
+65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23753 ms total)
 65: 
 65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest
 65: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0
@@ -66363,7 +66388,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to 1054866911
+65: Setting the LD random seed to 1970238463
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -66377,10 +66402,13 @@
 65: 
 65: Writing final coordinates.
 65: 
+65: NOTE: 35 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
+65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.175        0.044      399.2
+65:        Time:        0.006        0.002      373.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        9.870        2.432
+65: Performance:      280.052        0.086
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 65:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -66410,7 +66438,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -8391145
+65: Setting the LD random seed to 1523850739
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -66424,22 +66452,21 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 7 % of the run time was spent in domain decomposition,
-65:       10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
+65: NOTE: 31 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.187        0.047      399.3
+65:        Time:        0.004        0.001      368.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:        9.200        2.609
+65: Performance:      372.176        0.064
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
 65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 65: 
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (649 ms)
-65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (649 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (22 ms)
+65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (22 ms total)
 65: 
 65: [----------] 12 tests from FreezeWorks/FreezeGroupTest
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/0
@@ -66518,22 +66545,27 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 8.8%.
-65:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 3.7%.
+65:  Average load imbalance: 27.5%.
+65:  The balanceable part of the MD step is 31%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 8.6%.
 65: 
+65: NOTE: 8.6 % of the available CPU time was lost due to load imbalance
+65:       in the domain decomposition.
+65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
+65:       You can also consider manually changing the decomposition (option -dd);
+65:       e.g. by using fewer domains along the box dimension in which there is
+65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 24 % of the run time was spent in domain decomposition,
-65:       2 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
+65: NOTE: 25 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.610        0.159      383.6
+65:        Time:        0.007        0.002      389.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:        4.891        4.907
+65: Performance:      419.538        0.057
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (255 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (15 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
@@ -66609,22 +66641,31 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 3.0%.
-65:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 1.4%.
+65:  Average load imbalance: 28.8%.
+65:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 12.3%.
 65: 
+65: NOTE: 12.3 % of the available CPU time was lost due to load imbalance
+65:       in the domain decomposition.
+65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
+65:       You can also consider manually changing the decomposition (option -dd);
+65:       e.g. by using fewer domains along the box dimension in which there is
+65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 21 % of the run time was spent in domain decomposition,
-65:       1 % of the run time was spent in pair search,
+65: NOTE: 11 % of the run time was spent in domain decomposition,
+65:       4 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
+65: NOTE: 18 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
+65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        1.457        0.376      387.5
+65:        Time:        0.005        0.001      382.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:        2.068       11.604
+65: Performance:      574.156        0.042
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (503 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (13 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/2
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
@@ -66701,24 +66742,31 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 25.1%.
-65:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 11.3%.
+65:  Average load imbalance: 28.3%.
+65:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 12.4%.
 65: 
-65: NOTE: 11.3 % of the available CPU time was lost due to load imbalance
+65: NOTE: 12.4 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
 65:       e.g. by using fewer domains along the box dimension in which there is
 65:       considerable inhomogeneity in the simulated system.
 65: 
+65: NOTE: 11 % of the run time was spent in domain decomposition,
+65:       4 % of the run time was spent in pair search,
+65:       you might want to increase nstlist (this has no effect on accuracy)
+65: 
+65: NOTE: 18 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
+65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.742        0.196      378.9
+65:        Time:        0.005        0.001      379.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        3.971        6.044
+65: Performance:      599.814        0.040
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (339 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (12 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/3
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]:
@@ -66795,25 +66843,31 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 3.1%.
-65:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+65:  Average load imbalance: 22.4%.
+65:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 10.6%.
 65: 
+65: NOTE: 10.6 % of the available CPU time was lost due to load imbalance
+65:       in the domain decomposition.
+65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
+65:       You can also consider manually changing the decomposition (option -dd);
+65:       e.g. by using fewer domains along the box dimension in which there is
+65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 22 % of the run time was spent in domain decomposition,
-65:       1 % of the run time was spent in pair search,
+65: NOTE: 10 % of the run time was spent in domain decomposition,
+65:       4 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 13 % of the run time was spent communicating energies,
+65: NOTE: 17 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.816        0.204      399.8
+65:        Time:        0.005        0.001      383.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:        3.810        6.300
+65: Performance:      548.150        0.044
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (300 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (12 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/4
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
@@ -66889,28 +66943,27 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 24.9%.
-65:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 13.6%.
+65:  Average load imbalance: 22.5%.
+65:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 11.0%.
 65: 
-65: NOTE: 13.6 % of the available CPU time was lost due to load imbalance
+65: NOTE: 11.0 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
 65:       e.g. by using fewer domains along the box dimension in which there is
 65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 11 % of the run time was spent in domain decomposition,
-65:       3 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
+65: NOTE: 18 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.475        0.119      399.7
+65:        Time:        0.005        0.001      385.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:        6.539        3.670
+65: Performance:      547.092        0.044
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (539 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (12 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
 65: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped
 65: Parrinello-Rahman is not implemented in md-vv.
@@ -66983,17 +67036,16 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 33 % of the run time was spent in domain decomposition,
-65:       0 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
+65: NOTE: 16 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.940        0.235      399.9
+65:        Time:        0.005        0.001      373.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:        3.309        7.252
+65: Performance:      615.492        0.039
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (424 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (19 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/7
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
@@ -67062,17 +67114,16 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 23 % of the run time was spent in domain decomposition,
-65:       5 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
+65: NOTE: 17 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        1.206        0.302      399.8
+65:        Time:        0.005        0.001      384.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        2.577        9.312
+65: Performance:      618.292        0.039
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (371 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (19 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/8
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
@@ -67141,17 +67192,16 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 15 % of the run time was spent in domain decomposition,
-65:       2 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
+65: NOTE: 17 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.445        0.115      388.1
+65:        Time:        0.005        0.001      384.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:        6.786        3.537
+65: Performance:      602.696        0.040
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (606 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (19 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/9
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
@@ -67220,17 +67270,16 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 24 % of the run time was spent in domain decomposition,
-65:       3 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
+65: NOTE: 14 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.290        0.073      399.6
+65:        Time:        0.004        0.001      371.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       10.718        2.239
+65: Performance:      680.186        0.035
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (403 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (62 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/10
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]:
@@ -67299,13 +67348,16 @@
 65: 
 65: Writing final coordinates.
 65: 
+65: NOTE: 19 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
+65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.263        0.066      398.4
+65:        Time:        0.004        0.001      378.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       11.760        2.041
+65: Performance:      678.629        0.035
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (239 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (63 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/11
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
@@ -67374,18 +67426,17 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 12 % of the run time was spent in domain decomposition,
-65:       3 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
+65: NOTE: 22 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.252        0.063      398.2
+65:        Time:        0.004        0.001      372.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       12.269        1.956
+65: Performance:      676.658        0.035
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (134 ms)
-65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (4116 ms total)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (56 ms)
+65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (306 ms total)
 65: 
 65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest
 65: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0
@@ -67431,7 +67482,7 @@
 65: 
 65: Excluding 2 bonded neighbours molecule type 'SOL'
 65: 
-65: Setting gen_seed to -211027969
+65: Setting gen_seed to -193615202
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
@@ -67442,24 +67493,24 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 0.4%.
-65:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 0.2%.
+65:  Average load imbalance: 8.5%.
+65:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 3.7%.
 65: 
 65: 
-65: NOTE: 33 % of the run time was spent in domain decomposition,
-65:       2 % of the run time was spent in pair search,
+65: NOTE: 11 % of the run time was spent in domain decomposition,
+65:       5 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 20 % of the run time was spent communicating energies,
+65: NOTE: 23 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        1.080        0.270      399.9
+65:        Time:        0.003        0.001      380.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:        5.756        4.170
+65: Performance:     1746.214        0.014
 65: 
-65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (1174 ms)
+65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (5 ms)
 65: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]:
@@ -67502,7 +67553,7 @@
 65: 
 65: Excluding 2 bonded neighbours molecule type 'SOL'
 65: 
-65: Setting gen_seed to -16779269
+65: Setting gen_seed to 2013001150
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
@@ -67513,30 +67564,24 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 8.8%.
-65:  The balanceable part of the MD step is 61%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 5.4%.
+65:  Average load imbalance: 8.5%.
+65:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 3.8%.
 65: 
-65: NOTE: 5.4 % of the available CPU time was lost due to load imbalance
-65:       in the domain decomposition.
-65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
-65:       You can also consider manually changing the decomposition (option -dd);
-65:       e.g. by using fewer domains along the box dimension in which there is
-65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 15 % of the run time was spent in domain decomposition,
-65:       4 % of the run time was spent in pair search,
+65: NOTE: 11 % of the run time was spent in domain decomposition,
+65:       5 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 6 % of the run time was spent communicating energies,
+65: NOTE: 22 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.571        0.143      399.8
+65:        Time:        0.003        0.001      380.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       10.883        2.205
+65: Performance:     1766.071        0.014
 65: 
-65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (187 ms)
+65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms)
 65: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]:
@@ -67580,7 +67625,7 @@
 65: 
 65: Excluding 2 bonded neighbours molecule type 'SOL'
 65: 
-65: Setting gen_seed to 2079318509
+65: Setting gen_seed to -304087362
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
@@ -67591,24 +67636,24 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 1.9%.
-65:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+65:  Average load imbalance: 7.9%.
+65:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 3.8%.
 65: 
 65: 
 65: NOTE: 13 % of the run time was spent in domain decomposition,
-65:       1 % of the run time was spent in pair search,
+65:       4 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 26 % of the run time was spent communicating energies,
+65: NOTE: 20 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        2.576        0.660      390.3
+65:        Time:        0.004        0.001      382.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:        2.357       10.183
+65: Performance:     1505.246        0.016
 65: 
-65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (1501 ms)
+65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (5 ms)
 65: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]:
@@ -67651,7 +67696,7 @@
 65: 
 65: Excluding 2 bonded neighbours molecule type 'SOL'
 65: 
-65: Setting gen_seed to -888834
+65: Setting gen_seed to -5537825
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
@@ -67662,32 +67707,28 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 3.5%.
-65:  The balanceable part of the MD step is 37%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 1.3%.
-65: 
+65:  Average load imbalance: 7.6%.
+65:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 3.7%.
 65: 
-65: NOTE: 18 % of the run time was spent in domain decomposition,
-65:       1 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 20 % of the run time was spent communicating energies,
+65: NOTE: 21 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        2.176        0.576      377.8
+65:        Time:        0.004        0.001      382.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:        2.701        8.887
+65: Performance:     1627.693        0.015
 65: 
-65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (1404 ms)
-65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (4267 ms total)
+65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (5 ms)
+65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (22 ms total)
 65: 
 65: [----------] Global test environment tear-down
-65: [==========] 28 tests from 7 test suites ran. (42538 ms total)
+65: [==========] 28 tests from 7 test suites ran. (26480 ms total)
 65: [  PASSED  ] 27 tests.
 65: [  SKIPPED ] 1 test, listed below:
 65: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
-65/87 Test #65: MdrunTestsTwoRanks ........................   Passed   42.56 sec
+65/87 Test #65: MdrunTestsTwoRanks ........................   Passed   26.50 sec
 test 66
       Start 66: MdrunSingleRankAlgorithmsTests
 
@@ -67729,7 +67770,7 @@
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 66: starting mdrun 'Alanine dipeptide in vacuo'
 66: 200 steps,      0.4 ps.
-66: Setting the LD random seed to -285213238
+66: Setting the LD random seed to -716394937
 66: 
 66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
@@ -67762,11 +67803,11 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        3.442        1.721      200.0
+66:        Time:        0.021        0.010      198.9
 66:                  (ns/day)    (hour/ns)
-66: Performance:       20.183        1.189
-66: [       OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (1787 ms)
-66: [----------] 1 test from DispersionCorrectionTest (1787 ms total)
+66: Performance:     3327.317        0.007
+66: [       OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (56 ms)
+66: [----------] 1 test from DispersionCorrectionTest (56 ms total)
 66: 
 66: [----------] 1 test from OriresTest
 66: [ RUN      ] OriresTest.OriresCanRun
@@ -67795,7 +67836,7 @@
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 66: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1'
 66: 10 steps,      0.0 ps.
-66: Setting the LD random seed to 1610538959
+66: Setting the LD random seed to -1160846337
 66: 
 66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
@@ -67822,11 +67863,11 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.111        0.056      199.8
+66:        Time:        0.007        0.003      197.1
 66:                  (ns/day)    (hour/ns)
-66: Performance:       34.248        0.701
-66: [       OK ] OriresTest.OriresCanRun (355 ms)
-66: [----------] 1 test from OriresTest (355 ms total)
+66: Performance:      561.604        0.043
+66: [       OK ] OriresTest.OriresCanRun (297 ms)
+66: [----------] 1 test from OriresTest (297 ms total)
 66: 
 66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest
 66: [ RUN      ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0
@@ -67858,7 +67899,7 @@
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 66: starting mdrun 'Dipoles'
 66: 20 steps,      0.1 ps.
-66: Setting the LD random seed to 1844149246
+66: Setting the LD random seed to -17984706
 66: 
 66: Generated 1 of the 1 non-bonded parameter combinations
 66: 
@@ -67877,13 +67918,13 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.395        0.197      199.9
+66:        Time:        0.020        0.010      198.9
 66:                  (ns/day)    (hour/ns)
-66: Performance:       22.984        1.044
+66: Performance:      462.342        0.052
 66: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file
 66: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.010         
Reading energy frame      2 time    0.020         
Reading energy frame      3 time    0.030         
Reading energy frame      4 time    0.040         
Reading energy frame      5 time    0.050         
Last energy frame read 5 time    0.050         trr version: GMX_trn_file (single precision)
 66: 
-66: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (47508 ms)
+66: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (39926 ms)
 66: [ RUN      ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1
 66: Test system 'epsilon-surface-constraint' cannot run with 1 ranks.
 66: The supported numbers are > 1.
@@ -67927,7 +67968,7 @@
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 66: starting mdrun 'Dipoles'
 66: 20 steps,      0.1 ps.
-66: Setting the LD random seed to -1342572993
+66: Setting the LD random seed to -570494083
 66: 
 66: Generated 1 of the 1 non-bonded parameter combinations
 66: 
@@ -67944,18 +67985,18 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.390        0.195      199.9
+66:        Time:        0.010        0.005      198.4
 66:                  (ns/day)    (hour/ns)
-66: Performance:       23.247        1.032
+66: Performance:      896.324        0.027
 66: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file
 66: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.010         
Reading energy frame      2 time    0.020         
Reading energy frame      3 time    0.030         
Reading energy frame      4 time    0.040         
Reading energy frame      5 time    0.050         
Last energy frame read 5 time    0.050         
-66: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (17883 ms)
-66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (65391 ms total)
+66: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16448 ms)
+66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (56375 ms total)
 66: 
 66: [----------] Global test environment tear-down
-66: [==========] 5 tests from 3 test suites ran. (67557 ms total)
+66: [==========] 5 tests from 3 test suites ran. (56761 ms total)
 66: [  PASSED  ] 5 tests.
-66/87 Test #66: MdrunSingleRankAlgorithmsTests ............   Passed   67.58 sec
+66/87 Test #66: MdrunSingleRankAlgorithmsTests ............   Passed   56.78 sec
 test 67
       Start 67: Minimize1RankTests
 
@@ -68026,7 +68067,7 @@
 67: Excluding 2 bonded neighbours molecule type 'SOL'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (177 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (187 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -68091,7 +68132,7 @@
 67: Excluding 2 bonded neighbours molecule type 'SOL'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (177 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (137 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -68156,7 +68197,7 @@
 67: turning H bonds into constraints...
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (83 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (49 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
@@ -68228,7 +68269,7 @@
 67: turning H bonds into constraints...
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (90 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (49 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -68309,7 +68350,7 @@
 67: Converted   15      Constraints with virtual sites to connections, 7 left
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (78 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (8 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -68397,8 +68438,8 @@
 67: Converted   15      Constraints with virtual sites to connections, 7 left
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (108 ms)
-67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (716 ms total)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (8 ms)
+67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (439 ms total)
 67: 
 67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0
@@ -68450,7 +68491,7 @@
 67: Excluding 1 bonded neighbours molecule type 'Argon'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (10 ms)
+67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms)
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -68503,7 +68544,7 @@
 67: Excluding 1 bonded neighbours molecule type 'Argon'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (13 ms)
+67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms)
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -68566,7 +68607,7 @@
 67: Excluding 1 bonded neighbours molecule type 'Argon'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (13 ms)
+67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms)
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
@@ -68629,7 +68670,7 @@
 67: Excluding 3 bonded neighbours molecule type 'Glycine'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (76 ms)
+67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (49 ms)
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -68695,7 +68736,7 @@
 67: Excluding 3 bonded neighbours molecule type 'Glycine'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (81 ms)
+67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (48 ms)
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -68779,13 +68820,13 @@
 67: Excluding 3 bonded neighbours molecule type 'Glycine'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (77 ms)
-67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (272 ms total)
+67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (49 ms)
+67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (158 ms total)
 67: 
 67: [----------] Global test environment tear-down
-67: [==========] 12 tests from 2 test suites ran. (1005 ms total)
+67: [==========] 12 tests from 2 test suites ran. (619 ms total)
 67: [  PASSED  ] 12 tests.
-67/87 Test #67: Minimize1RankTests ........................   Passed    1.02 sec
+67/87 Test #67: Minimize1RankTests ........................   Passed    0.65 sec
 test 68
       Start 68: Minimize2RankTests
 
@@ -68856,7 +68897,7 @@
 68: Excluding 2 bonded neighbours molecule type 'SOL'
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (404 ms)
+68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (186 ms)
 68: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1
 68: 
 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -68921,7 +68962,7 @@
 68: Excluding 2 bonded neighbours molecule type 'SOL'
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (836 ms)
+68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (138 ms)
 68: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2
 68: 
 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -68986,7 +69027,7 @@
 68: turning H bonds into constraints...
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (1048 ms)
+68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (51 ms)
 68: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3
 68: 
 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
@@ -69058,7 +69099,7 @@
 68: turning H bonds into constraints...
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (316 ms)
+68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (50 ms)
 68: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4
 68: 
 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -69139,7 +69180,7 @@
 68: Converted   15      Constraints with virtual sites to connections, 7 left
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (1283 ms)
+68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms)
 68: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5
 68: 
 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -69227,8 +69268,8 @@
 68: Converted   15      Constraints with virtual sites to connections, 7 left
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (1783 ms)
-68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (5673 ms total)
+68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms)
+68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (447 ms total)
 68: 
 68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest
 68: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0
@@ -69280,7 +69321,7 @@
 68: Excluding 1 bonded neighbours molecule type 'Argon'
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (423 ms)
+68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms)
 68: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1
 68: 
 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -69333,7 +69374,7 @@
 68: Excluding 1 bonded neighbours molecule type 'Argon'
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (500 ms)
+68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms)
 68: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2
 68: 
 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -69431,7 +69472,7 @@
 68: Excluding 3 bonded neighbours molecule type 'Glycine'
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (917 ms)
+68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (50 ms)
 68: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4
 68: 
 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -69497,7 +69538,7 @@
 68: Excluding 3 bonded neighbours molecule type 'Glycine'
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (852 ms)
+68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (50 ms)
 68: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5
 68: 
 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -69542,13 +69583,13 @@
 68: Excluding 3 bonded neighbours molecule type 'Glycine'
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (80 ms)
-68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (2776 ms total)
+68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (46 ms)
+68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (159 ms total)
 68: 
 68: [----------] Global test environment tear-down
-68: [==========] 12 tests from 2 test suites ran. (8465 ms total)
+68: [==========] 12 tests from 2 test suites ran. (628 ms total)
 68: [  PASSED  ] 12 tests.
-68/87 Test #68: Minimize2RankTests ........................   Passed    8.49 sec
+68/87 Test #68: Minimize2RankTests ........................   Passed    0.66 sec
 test 69
       Start 69: MdrunNonIntegratorTests
 
@@ -69569,9 +69610,9 @@
 69: 
 69: Coulomb LJ   comb. SIMD    Mcycles  Mcycles/it.   pairs/cycle
 69:                                                 total    useful
-69: Ewald   all  geom. 4xM       0.118     0.1175  10.1286   5.3585
-69: [       OK ] NonbondedBenchTest.BasicEndToEndTest (26 ms)
-69: [----------] 1 test from NonbondedBenchTest (26 ms total)
+69: Ewald   all  geom. 4xM       0.321     0.3205   3.7139   1.9648
+69: [       OK ] NonbondedBenchTest.BasicEndToEndTest (40 ms)
+69: [----------] 1 test from NonbondedBenchTest (40 ms total)
 69: 
 69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0
@@ -69622,9 +69663,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.088        0.044      199.7
+69:        Time:        0.003        0.001      193.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       33.421        0.718
+69: Performance:      991.565        0.024
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -69640,18 +69681,18 @@
 69: trr version: GMX_trn_file (single precision)
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 36 % of the run time was spent in pair search,
+69: NOTE: 18 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.8
+69:        Time:        0.001        0.000      190.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.558        0.378
+69: Performance:     3299.729        0.007
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (114 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (11 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]:
@@ -69700,9 +69741,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.131        0.065      199.9
+69:        Time:        0.003        0.001      196.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:       22.477        1.068
+69: Performance:     1026.423        0.023
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -69717,18 +69758,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 49 % of the run time was spent in pair search,
+69: NOTE: 19 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.033        0.017      199.7
+69:        Time:        0.001        0.000      190.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       88.457        0.271
+69: Performance:     3623.879        0.007
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (89 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (9 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]:
@@ -69773,9 +69814,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.110        0.055      199.9
+69:        Time:        0.002        0.001      192.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       26.663        0.900
+69: Performance:     1738.807        0.014
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744
 69: 
@@ -69791,18 +69832,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 19 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.037        0.019      199.8
+69:        Time:        0.001        0.000      192.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       78.837        0.304
+69: Performance:     3414.963        0.007
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (82 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (8 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]:
@@ -69847,9 +69888,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.110        0.055      199.9
+69:        Time:        0.002        0.001      191.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       26.594        0.902
+69: Performance:     1759.667        0.014
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 69: 
@@ -69865,18 +69906,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 19 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.037        0.019      199.8
+69:        Time:        0.001        0.000      191.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:       78.841        0.304
+69: Performance:     3781.825        0.006
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (83 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (8 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]:
@@ -69934,9 +69975,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.126        0.063      199.9
+69:        Time:        0.002        0.001      191.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:       23.351        1.028
+69: Performance:     1687.834        0.014
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -69951,18 +69992,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 42 % of the run time was spent in pair search,
+69: NOTE: 26 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.029        0.015      199.7
+69:        Time:        0.001        0.000      191.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:      100.731        0.238
+69: Performance:     4016.032        0.006
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (236 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (161 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]:
@@ -70020,9 +70061,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.163        0.082      199.9
+69:        Time:        0.009        0.005      198.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:       18.000        1.333
+69: Performance:      308.941        0.078
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -70037,18 +70078,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 42 % of the run time was spent in pair search,
+69: NOTE: 24 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.029        0.015      199.7
+69:        Time:        0.001        0.000      191.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:      100.716        0.238
+69: Performance:     3819.339        0.006
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (240 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (146 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]:
@@ -70102,9 +70143,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.128        0.064      199.8
+69:        Time:        0.008        0.004      197.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       22.859        1.050
+69: Performance:      381.414        0.063
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831
 69: 
@@ -70120,18 +70161,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 27 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.037        0.019      199.8
+69:        Time:        0.001        0.000      191.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       78.675        0.305
+69: Performance:     3649.641        0.007
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (235 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (153 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]:
@@ -70185,9 +70226,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.155        0.077      199.9
+69:        Time:        0.007        0.003      197.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       18.976        1.265
+69: Performance:      420.260        0.057
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 69: 
@@ -70203,18 +70244,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 37 % of the run time was spent in pair search,
+69: NOTE: 22 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.034        0.017      199.7
+69:        Time:        0.001        0.000      190.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       87.543        0.274
+69: Performance:     3847.966        0.006
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (245 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (150 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]:
@@ -70297,9 +70338,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.410        0.205      199.9
+69:        Time:        0.004        0.002      195.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:        7.154        3.355
+69: Performance:      811.566        0.030
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -70316,18 +70357,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 39 % of the run time was spent in pair search,
+69: NOTE: 20 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.053        0.026      199.8
+69:        Time:        0.001        0.001      193.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       55.862        0.430
+69: Performance:     2440.806        0.010
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (266 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (13 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]:
@@ -70410,9 +70451,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.486        0.243      200.0
+69:        Time:        0.004        0.002      195.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:        6.043        3.972
+69: Performance:      748.917        0.032
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -70429,18 +70470,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 40 % of the run time was spent in pair search,
+69: NOTE: 19 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.052        0.026      199.8
+69:        Time:        0.001        0.001      193.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       56.763        0.423
+69: Performance:     2516.582        0.010
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (298 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (14 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]:
@@ -70518,9 +70559,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.401        0.201      200.0
+69:        Time:        0.004        0.002      195.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:        7.316        3.280
+69: Performance:      785.389        0.031
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865
 69: 
@@ -70538,18 +70579,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 36 % of the run time was spent in pair search,
+69: NOTE: 21 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.057        0.028      199.8
+69:        Time:        0.001        0.001      192.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       51.806        0.463
+69: Performance:     2229.676        0.011
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (313 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (70 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]:
@@ -70627,9 +70668,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.571        0.285      200.0
+69:        Time:        0.005        0.002      196.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:        5.147        4.663
+69: Performance:      624.363        0.038
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81
 69: 
@@ -70647,19 +70688,19 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 36 % of the run time was spent in pair search,
+69: NOTE: 19 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.057        0.028      199.8
+69:        Time:        0.001        0.001      193.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       51.881        0.463
+69: Performance:     2241.846        0.011
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (371 ms)
-69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2577 ms total)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (35 ms)
+69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (784 ms total)
 69: 
 69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0
@@ -70726,9 +70767,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.174        0.087      199.9
+69:        Time:        0.003        0.002      194.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.916        1.419
+69: Performance:      904.241        0.027
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -70743,18 +70784,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 18 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.6
+69:        Time:        0.001        0.001      192.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.418        0.378
+69: Performance:     1958.231        0.012
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (129 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]:
@@ -70819,9 +70860,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.173        0.086      199.9
+69:        Time:        0.004        0.002      195.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.982        1.413
+69: Performance:      772.295        0.031
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -70836,18 +70877,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.6
+69:        Time:        0.001        0.001      193.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.378        0.379
+69: Performance:     1982.173        0.012
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (129 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]:
@@ -70912,9 +70953,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.173        0.087      199.9
+69:        Time:        0.003        0.002      193.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.973        1.414
+69: Performance:      907.438        0.026
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -70929,18 +70970,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 18 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.6
+69:        Time:        0.002        0.001      192.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.228        0.380
+69: Performance:     1874.230        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (129 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]:
@@ -71005,9 +71046,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.173        0.087      199.9
+69:        Time:        0.003        0.002      194.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.975        1.414
+69: Performance:      922.521        0.026
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -71022,18 +71063,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.7
+69:        Time:        0.001        0.001      192.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.305        0.379
+69: Performance:     1970.129        0.012
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (129 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]:
@@ -71098,9 +71139,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.173        0.086      199.9
+69:        Time:        0.003        0.002      193.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.989        1.413
+69: Performance:      905.304        0.027
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -71115,18 +71156,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.7
+69:        Time:        0.001        0.001      192.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.468        0.378
+69: Performance:     1972.021        0.012
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (129 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]:
@@ -71191,9 +71232,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.173        0.087      199.9
+69:        Time:        0.003        0.002      194.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.979        1.414
+69: Performance:      893.746        0.027
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -71208,18 +71249,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.6
+69:        Time:        0.001        0.001      192.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.395        0.379
+69: Performance:     1983.449        0.012
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (128 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]:
@@ -71284,9 +71325,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.173        0.087      199.9
+69:        Time:        0.003        0.002      193.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.959        1.415
+69: Performance:      919.766        0.026
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -71301,18 +71342,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.6
+69:        Time:        0.002        0.001      192.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.290        0.379
+69: Performance:     1860.644        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (129 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]:
@@ -71377,9 +71418,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.173        0.087      199.9
+69:        Time:        0.003        0.002      194.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.977        1.414
+69: Performance:      896.478        0.027
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -71394,18 +71435,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.7
+69:        Time:        0.001        0.001      192.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.436        0.378
+69: Performance:     1983.449        0.012
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (129 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]:
@@ -71470,9 +71511,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.173        0.086      199.9
+69:        Time:        0.003        0.002      194.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.991        1.412
+69: Performance:      889.488        0.027
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -71487,18 +71528,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.7
+69:        Time:        0.001        0.001      192.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.416        0.378
+69: Performance:     1948.322        0.012
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (129 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]:
@@ -71563,9 +71604,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.173        0.086      199.9
+69:        Time:        0.003        0.002      194.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.981        1.413
+69: Performance:      835.561        0.029
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -71580,18 +71621,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      192.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.481        0.384
+69: Performance:     2002.794        0.012
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (129 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]:
@@ -71656,9 +71697,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.176        0.088      199.8
+69:        Time:        0.003        0.002      194.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.702        1.437
+69: Performance:      913.357        0.026
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -71673,18 +71714,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 28 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.7
+69:        Time:        0.002        0.001      190.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.367        0.385
+69: Performance:     1602.652        0.015
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (134 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]:
@@ -71749,9 +71790,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.222        0.111      199.9
+69:        Time:        0.004        0.002      197.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.224        1.815
+69: Performance:      714.686        0.034
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -71766,18 +71807,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.023      199.7
+69:        Time:        0.001        0.001      192.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.678        0.383
+69: Performance:     1895.567        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (154 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]:
@@ -71842,9 +71883,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.222        0.111      199.9
+69:        Time:        0.004        0.002      196.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.213        1.816
+69: Performance:      652.674        0.037
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -71859,18 +71900,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.023      199.6
+69:        Time:        0.001        0.001      192.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.643        0.383
+69: Performance:     1952.645        0.012
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (153 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]:
@@ -71935,9 +71976,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.222        0.111      199.9
+69:        Time:        0.004        0.002      196.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.233        1.814
+69: Performance:      703.264        0.034
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -71952,18 +71993,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 19 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.7
+69:        Time:        0.001        0.001      192.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.455        0.378
+69: Performance:     1914.417        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (152 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]:
@@ -72028,9 +72069,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.221        0.111      199.9
+69:        Time:        0.004        0.002      196.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.276        1.808
+69: Performance:      699.193        0.034
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -72045,18 +72086,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.7
+69:        Time:        0.001        0.001      192.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.271        0.379
+69: Performance:     1903.180        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (150 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]:
@@ -72121,9 +72162,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.221        0.111      199.9
+69:        Time:        0.004        0.002      196.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.281        1.807
+69: Performance:      684.663        0.035
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -72138,18 +72179,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.6
+69:        Time:        0.001        0.001      192.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.333        0.379
+69: Performance:     2017.221        0.012
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (150 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]:
@@ -72214,9 +72255,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.221        0.111      199.9
+69:        Time:        0.004        0.002      196.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.277        1.808
+69: Performance:      704.068        0.034
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -72231,18 +72272,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.6
+69:        Time:        0.002        0.001      192.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.409        0.378
+69: Performance:     1879.949        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (150 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]:
@@ -72307,9 +72348,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.221        0.111      199.9
+69:        Time:        0.004        0.002      196.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.278        1.808
+69: Performance:      696.663        0.034
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -72324,18 +72365,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.7
+69:        Time:        0.001        0.001      192.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.331        0.379
+69: Performance:     1992.430        0.012
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (150 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]:
@@ -72400,9 +72441,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.221        0.110      199.9
+69:        Time:        0.004        0.002      196.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.307        1.804
+69: Performance:      661.789        0.036
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -72417,18 +72458,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.6
+69:        Time:        0.001        0.001      192.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.393        0.379
+69: Performance:     1885.127        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (150 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]:
@@ -72493,9 +72534,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.221        0.111      199.9
+69:        Time:        0.004        0.002      196.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.276        1.808
+69: Performance:      708.766        0.034
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -72510,18 +72551,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.6
+69:        Time:        0.001        0.001      191.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.505        0.378
+69: Performance:     1883.398        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (150 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]:
@@ -72586,9 +72627,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.221        0.111      199.9
+69:        Time:        0.004        0.002      196.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.288        1.806
+69: Performance:      675.578        0.036
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -72603,18 +72644,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.7
+69:        Time:        0.001        0.001      192.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.150        0.380
+69: Performance:     2000.193        0.012
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (150 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]:
@@ -72679,9 +72720,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.221        0.111      199.9
+69:        Time:        0.004        0.002      196.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.285        1.807
+69: Performance:      701.582        0.034
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -72696,18 +72737,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.046        0.023      199.6
+69:        Time:        0.001        0.001      192.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       63.103        0.380
+69: Performance:     1910.262        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (150 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]:
@@ -72767,9 +72808,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.210        0.105      199.9
+69:        Time:        0.004        0.002      194.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.994        1.715
+69: Performance:      811.779        0.030
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 69: 
@@ -72785,18 +72826,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 41 % of the run time was spent in pair search,
+69: NOTE: 30 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.050        0.025      199.7
+69:        Time:        0.002        0.001      192.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       58.274        0.412
+69: Performance:     1532.105        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (156 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (19 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]:
@@ -72856,9 +72897,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.210        0.105      199.9
+69:        Time:        0.003        0.002      194.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:       14.011        1.713
+69: Performance:      823.169        0.029
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 69: 
@@ -72874,18 +72915,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 41 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.050        0.025      199.7
+69:        Time:        0.002        0.001      191.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:       58.116        0.413
+69: Performance:     1806.626        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (155 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (19 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]:
@@ -72945,9 +72986,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.209        0.105      199.9
+69:        Time:        0.003        0.002      194.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       14.023        1.711
+69: Performance:      823.499        0.029
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 69: 
@@ -72963,18 +73004,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 41 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.050        0.025      199.7
+69:        Time:        0.002        0.001      192.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       58.237        0.412
+69: Performance:     1630.649        0.015
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (155 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (19 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]:
@@ -73034,9 +73075,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.210        0.105      199.9
+69:        Time:        0.004        0.002      194.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.997        1.715
+69: Performance:      813.924        0.029
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 69: 
@@ -73052,18 +73093,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 40 % of the run time was spent in pair search,
+69: NOTE: 18 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.050        0.025      199.7
+69:        Time:        0.002        0.001      192.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       58.644        0.409
+69: Performance:     1867.979        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (155 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (19 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]:
@@ -73123,9 +73164,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.082        0.041      199.7
+69:        Time:        0.003        0.002      194.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:       35.705        0.672
+69: Performance:      821.303        0.029
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 69: 
@@ -73141,18 +73182,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 41 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.050        0.025      199.7
+69:        Time:        0.002        0.001      192.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       58.152        0.413
+69: Performance:     1861.207        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (92 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (19 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]:
@@ -73212,9 +73253,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.210        0.105      199.9
+69:        Time:        0.004        0.002      195.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.982        1.717
+69: Performance:      815.109        0.029
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 69: 
@@ -73230,18 +73271,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 41 % of the run time was spent in pair search,
+69: NOTE: 18 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.050        0.025      199.7
+69:        Time:        0.002        0.001      192.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       58.124        0.413
+69: Performance:     1873.090        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (156 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (19 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]:
@@ -73301,9 +73342,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.210        0.105      199.9
+69:        Time:        0.004        0.002      194.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       14.002        1.714
+69: Performance:      804.991        0.030
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 69: 
@@ -73319,18 +73360,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 41 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.050        0.025      199.7
+69:        Time:        0.002        0.001      192.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       58.142        0.413
+69: Performance:     1868.545        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (156 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (19 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]:
@@ -73390,9 +73431,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.210        0.105      199.9
+69:        Time:        0.004        0.002      195.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.979        1.717
+69: Performance:      808.053        0.030
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 69: 
@@ -73408,18 +73449,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 41 % of the run time was spent in pair search,
+69: NOTE: 18 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.050        0.025      199.7
+69:        Time:        0.002        0.001      191.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       58.209        0.412
+69: Performance:     1842.283        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (156 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (19 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]:
@@ -73479,9 +73520,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.210        0.105      199.9
+69:        Time:        0.004        0.002      194.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.998        1.714
+69: Performance:      810.498        0.030
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 69: 
@@ -73497,18 +73538,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 41 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.050        0.025      199.7
+69:        Time:        0.002        0.001      191.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       58.219        0.412
+69: Performance:     1851.696        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (156 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (19 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]:
@@ -73568,9 +73609,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.210        0.105      199.9
+69:        Time:        0.004        0.002      194.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.990        1.716
+69: Performance:      776.578        0.031
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 69: 
@@ -73586,18 +73627,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 41 % of the run time was spent in pair search,
+69: NOTE: 18 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.050        0.025      199.7
+69:        Time:        0.002        0.001      191.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       58.190        0.412
+69: Performance:     1870.247        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (156 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (19 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]:
@@ -73657,9 +73698,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.210        0.105      199.9
+69:        Time:        0.004        0.002      194.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.998        1.715
+69: Performance:      801.639        0.030
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 69: 
@@ -73675,24 +73716,24 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 41 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.050        0.025      199.7
+69:        Time:        0.001        0.001      191.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       58.139        0.413
+69: Performance:     1888.015        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (156 ms)
-69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (4742 ms total)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (19 ms)
+69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (508 ms total)
 69: 
 69: [----------] Global test environment tear-down
-69: [==========] 46 tests from 3 test suites ran. (7370 ms total)
+69: [==========] 46 tests from 3 test suites ran. (1352 ms total)
 69: [  PASSED  ] 46 tests.
-69/87 Test #69: MdrunNonIntegratorTests ...................   Passed    7.40 sec
+69/87 Test #69: MdrunNonIntegratorTests ...................   Passed    1.38 sec
 test 70
       Start 70: MdrunTpiTests
 
@@ -73729,7 +73770,7 @@
 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 70: 
 70: This run will generate roughly 0 Mb of data
-70: [       OK ] Simple/TpiTest.ReproducesOutput/0 (158 ms)
+70: [       OK ] Simple/TpiTest.ReproducesOutput/0 (195 ms)
 70: [ RUN      ] Simple/TpiTest.ReproducesOutput/1
 70: Generating 1-4 interactions: fudge = 0.5
 70: Number of degrees of freedom in T-Coupling group System is 1308.00
@@ -73757,13 +73798,13 @@
 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 70: 
 70: This run will generate roughly 0 Mb of data
-70: [       OK ] Simple/TpiTest.ReproducesOutput/1 (146 ms)
-70: [----------] 2 tests from Simple/TpiTest (304 ms total)
+70: [       OK ] Simple/TpiTest.ReproducesOutput/1 (143 ms)
+70: [----------] 2 tests from Simple/TpiTest (338 ms total)
 70: 
 70: [----------] Global test environment tear-down
-70: [==========] 2 tests from 1 test suite ran. (312 ms total)
+70: [==========] 2 tests from 1 test suite ran. (353 ms total)
 70: [  PASSED  ] 2 tests.
-70/87 Test #70: MdrunTpiTests .............................   Passed    0.33 sec
+70/87 Test #70: MdrunTpiTests .............................   Passed    0.38 sec
 test 71
       Start 71: MdrunMpiTests
 
@@ -73810,16 +73851,16 @@
 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 71: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 71: 
-71: NOTE: 90 % of the run time was spent in domain decomposition,
-71:       2 % of the run time was spent in pair search,
+71: NOTE: 17 % of the run time was spent in domain decomposition,
+71:       9 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.224        0.056      399.8
+71:        Time:        0.002        0.000      377.2
 71:                  (ns/day)    (hour/ns)
-71: Performance:        1.543       15.555
+71: Performance:      212.919        0.113
 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1688570913
+71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -151011089
 71: 
 71: Generated 10 of the 10 non-bonded parameter combinations
 71: 
@@ -73828,7 +73869,7 @@
 71: Excluding 2 bonded neighbours molecule type 'SOL'
 71: 
 71: This run will generate roughly 0 Mb of data
-71: [       OK ] MimicTest.OneQuantumMol (178 ms)
+71: [       OK ] MimicTest.OneQuantumMol (8 ms)
 71: [ RUN      ] MimicTest.AllQuantumMol
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]:
@@ -73866,16 +73907,16 @@
 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 71: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 71: 
-71: NOTE: 42 % of the run time was spent in domain decomposition,
-71:       27 % of the run time was spent in pair search,
+71: NOTE: 19 % of the run time was spent in domain decomposition,
+71:       10 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.528        0.132      399.9
+71:        Time:        0.001        0.000      374.8
 71:                  (ns/day)    (hour/ns)
-71: Performance:        0.654       36.697
+71: Performance:      262.220        0.092
 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 2111831539
+71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -239149267
 71: 
 71: Generated 10 of the 10 non-bonded parameter combinations
 71: 
@@ -73884,7 +73925,7 @@
 71: Excluding 2 bonded neighbours molecule type 'SOL'
 71: 
 71: This run will generate roughly 0 Mb of data
-71: [       OK ] MimicTest.AllQuantumMol (275 ms)
+71: [       OK ] MimicTest.AllQuantumMol (6 ms)
 71: [ RUN      ] MimicTest.TwoQuantumMol
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]:
@@ -73922,16 +73963,16 @@
 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 71: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 71: 
-71: NOTE: 43 % of the run time was spent in domain decomposition,
-71:       16 % of the run time was spent in pair search,
+71: NOTE: 19 % of the run time was spent in domain decomposition,
+71:       9 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.512        0.128      399.9
+71:        Time:        0.001        0.000      373.9
 71:                  (ns/day)    (hour/ns)
-71: Performance:        0.674       35.588
+71: Performance:      270.237        0.089
 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -68763913
+71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -717242913
 71: 
 71: Generated 10 of the 10 non-bonded parameter combinations
 71: 
@@ -73940,7 +73981,7 @@
 71: Excluding 2 bonded neighbours molecule type 'SOL'
 71: 
 71: This run will generate roughly 0 Mb of data
-71: [       OK ] MimicTest.TwoQuantumMol (243 ms)
+71: [       OK ] MimicTest.TwoQuantumMol (6 ms)
 71: [ RUN      ] MimicTest.BondCuts
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]:
@@ -73978,16 +74019,16 @@
 71: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms.
 71: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 71: 
-71: NOTE: 36 % of the run time was spent in domain decomposition,
-71:       28 % of the run time was spent in pair search,
+71: NOTE: 15 % of the run time was spent in domain decomposition,
+71:       9 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.624        0.156      399.9
+71:        Time:        0.002        0.000      381.3
 71:                  (ns/day)    (hour/ns)
-71: Performance:        0.553       43.367
+71: Performance:      181.239        0.132
 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -551767109
+71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -46727177
 71: 
 71: Generated 2211 of the 2211 non-bonded parameter combinations
 71: 
@@ -74004,8 +74045,8 @@
 71: Note that mdrun will redetermine rlist based on the actual pair-list setup
 71: 
 71: This run will generate roughly 0 Mb of data
-71: [       OK ] MimicTest.BondCuts (296 ms)
-71: [----------] 4 tests from MimicTest (994 ms total)
+71: [       OK ] MimicTest.BondCuts (15 ms)
+71: [----------] 4 tests from MimicTest (37 ms total)
 71: 
 71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest
 71: Generating 1-4 interactions: fudge = 0.5
@@ -74048,7 +74089,7 @@
 71: 
 71: 
 71: There was 1 NOTE
-71: Setting the LD random seed to 2113781727
+71: Setting the LD random seed to -428868674
 71: 
 71: Generated 3 of the 3 non-bonded parameter combinations
 71: 
@@ -74057,7 +74098,7 @@
 71: Excluding 2 bonded neighbours molecule type 'SOL'
 71: 
 71: This run will generate roughly 0 Mb of data
-71: Setting the LD random seed to 2077359863
+71: Setting the LD random seed to -50355011
 71: 
 71: Generated 3 of the 3 non-bonded parameter combinations
 71: 
@@ -74074,7 +74115,7 @@
 71: Note that mdrun will redetermine rlist based on the actual pair-list setup
 71: 
 71: This run will generate roughly 0 Mb of data
-71: Setting the LD random seed to -109178889
+71: Setting the LD random seed to -673742977
 71: 
 71: Generated 3 of the 3 non-bonded parameter combinations
 71: 
@@ -74089,7 +74130,7 @@
 71: Estimate for the relative computational load of the PME mesh part: 1.00
 71: 
 71: This run will generate roughly 0 Mb of data
-71: Setting the LD random seed to -136317987
+71: Setting the LD random seed to -312910469
 71: 
 71: Generated 3 of the 3 non-bonded parameter combinations
 71: 
@@ -74131,22 +74172,20 @@
 71: 
 71: Dynamic load balancing report:
 71:  DLB was turned on during the run due to measured imbalance.
-71:  Average load imbalance: 19.0%.
-71:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
-71:  Part of the total run time spent waiting due to load imbalance: 10.9%.
+71:  Average load imbalance: 5.5%.
+71:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+71:  Part of the total run time spent waiting due to load imbalance: 2.7%.
 71:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 71: 
-71: NOTE: 10.9 % of the available CPU time was lost due to load imbalance
-71:       in the domain decomposition.
-71:       You can consider manually changing the decomposition (option -dd);
-71:       e.g. by using fewer domains along the box dimension in which there is
-71:       considerable inhomogeneity in the simulated system.
+71: 
+71: NOTE: 33 % of the run time was spent communicating energies,
+71:       you might want to increase some nst* mdp options
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        7.297        1.848      394.9
+71:        Time:        0.010        0.002      394.4
 71:                  (ns/day)    (hour/ns)
-71: Performance:        0.982       24.444
-71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (2099 ms)
+71: Performance:      742.489        0.032
+71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1
 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped
 71: Test configuration is invalid:
@@ -74177,15 +74216,14 @@
 71: 
 71: Writing final coordinates.
 71: 
-71: NOTE: 15 % of the run time was spent in domain decomposition,
-71:       7 % of the run time was spent in pair search,
-71:       you might want to increase nstlist (this has no effect on accuracy)
+71: NOTE: 19 % of the run time was spent communicating energies,
+71:       you might want to increase some nst* mdp options
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.997        0.249      399.9
+71:        Time:        0.004        0.001      380.1
 71:                  (ns/day)    (hour/ns)
-71: Performance:        7.277        3.298
-71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (429 ms)
+71: Performance:     1800.792        0.013
+71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1
 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped
 71: Test configuration is invalid:
@@ -74218,16 +74256,16 @@
 71: 
 71: Dynamic load balancing report:
 71:  DLB was off during the run due to low measured imbalance.
-71:  Average load imbalance: 2.2%.
-71:  The balanceable part of the MD step is 19%, load imbalance is computed from this.
-71:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+71:  Average load imbalance: 3.5%.
+71:  The balanceable part of the MD step is 6%, load imbalance is computed from this.
+71:  Part of the total run time spent waiting due to load imbalance: 0.2%.
 71: 
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        1.932        0.483      399.8
+71:        Time:        0.034        0.009      398.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:        3.756        6.390
-71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (10638 ms)
+71: Performance:      212.529        0.113
+71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (9674 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
@@ -74245,10 +74283,10 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        3.280        0.820      400.0
+71:        Time:        0.046        0.012      398.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:        2.212       10.848
-71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (6852 ms)
+71: Performance:      156.420        0.153
+71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5365 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2
 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped
 71: Test configuration is invalid:
@@ -74273,10 +74311,10 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        4.981        1.245      400.0
+71:        Time:        0.032        0.008      397.8
 71:                  (ns/day)    (hour/ns)
-71: Performance:        1.457       16.472
-71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (1387 ms)
+71: Performance:      222.913        0.108
+71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (38 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 10 to 100, rlist from 1 to 1
@@ -74295,20 +74333,20 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.764        0.191      399.9
+71:        Time:        0.046        0.011      397.7
 71:                  (ns/day)    (hour/ns)
-71: Performance:        9.499        2.526
-71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (252 ms)
+71: Performance:      158.442        0.151
+71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (24 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped
 71: Test configuration is invalid:
 71:   Cannot use two separate PME ranks when there are only two ranks total
 71: 
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms)
-71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (21659 ms total)
+71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (15113 ms total)
 71: 
 71: [----------] Global test environment tear-down
-71: [==========] 16 tests from 2 test suites ran. (22690 ms total)
+71: [==========] 16 tests from 2 test suites ran. (15183 ms total)
 71: [  PASSED  ] 10 tests.
 71: [  SKIPPED ] 6 tests, listed below:
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1
@@ -74317,7 +74355,7 @@
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
-71/87 Test #71: MdrunMpiTests .............................   Passed   22.70 sec
+71/87 Test #71: MdrunMpiTests .............................   Passed   15.20 sec
 test 72
       Start 72: MdrunMultiSimTests
 
@@ -74334,7 +74372,7 @@
 72: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total)
 72: 
 72: [----------] Global test environment tear-down
-72: [==========] 2 tests from 1 test suite ran. (9 ms total)
+72: [==========] 2 tests from 1 test suite ran. (8 ms total)
 72: [  PASSED  ] 2 tests.
 72: 
 72:   YOU HAVE 4 DISABLED TESTS
@@ -74354,12 +74392,12 @@
 73: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total)
 73: 
 73: [----------] Global test environment tear-down
-73: [==========] 1 test from 1 test suite ran. (7 ms total)
+73: [==========] 1 test from 1 test suite ran. (14 ms total)
 73: [  PASSED  ] 1 test.
 73: 
 73:   YOU HAVE 4 DISABLED TESTS
 73: 
-73/87 Test #73: MdrunMultiSimReplexTests ..................   Passed    0.02 sec
+73/87 Test #73: MdrunMultiSimReplexTests ..................   Passed    0.04 sec
 test 74
       Start 74: MdrunMultiSimReplexEquivalenceTests
 
@@ -74419,7 +74457,7 @@
 75: 
 75: 
 75: There were 3 NOTEs
-75: Setting the LD random seed to -68157701
+75: Setting the LD random seed to -13796507
 75: 
 75: Generated 8 of the 10 non-bonded parameter combinations
 75: 
@@ -74442,7 +74480,7 @@
 75: Estimate for the relative computational load of the PME mesh part: 1.00
 75: 
 75: This run will generate roughly 0 Mb of data
-75: Setting the LD random seed to -41943299
+75: Setting the LD random seed to -542018
 75: 
 75: Generated 8 of the 10 non-bonded parameter combinations
 75: 
@@ -74484,11 +74522,11 @@
 75: Writing final coordinates.
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.388        0.194      200.0
+75:        Time:        0.030        0.015      199.5
 75:                  (ns/day)    (hour/ns)
-75: Performance:        9.354        2.566
+75: Performance:      119.762        0.200
 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
-75: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (10746 ms)
+75: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9683 ms)
 75: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto
 75: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 75: Can not increase nstlist because an NVE ensemble is used
@@ -74506,11 +74544,11 @@
 75: Writing final coordinates.
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.386        0.193      200.0
+75:        Time:        0.029        0.014      199.4
 75:                  (ns/day)    (hour/ns)
-75: Performance:        9.397        2.554
+75: Performance:      125.210        0.192
 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file
-75: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (206 ms)
+75: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (20 ms)
 75: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 75: Test is being skipped because:
@@ -74549,16 +74587,16 @@
 75: starting mdrun 'spc-and-methanol'
 75: 0 steps,      0.0 ps.
 75: 
-75: NOTE: 16 % of the run time was spent in domain decomposition,
+75: NOTE: 17 % of the run time was spent in domain decomposition,
 75:       5 % of the run time was spent in pair search,
 75:       you might want to increase nstlist (this has no effect on accuracy)
 75: 
 75:                Core t (s)   Wall t (s)        (%)
 75:        Time:        0.031        0.015      199.2
 75:                  (ns/day)    (hour/ns)
-75: Performance:        5.618        4.272
+75: Performance:        5.622        4.269
 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
-75: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (31425 ms)
+75: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (35033 ms)
 75: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 75: Test is being skipped because:
@@ -74655,11 +74693,11 @@
 75: Writing final coordinates.
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.175        0.088      199.9
+75:        Time:        0.387        0.194      199.9
 75:                  (ns/day)    (hour/ns)
-75: Performance:       20.681        1.160
+75: Performance:        9.372        2.561
 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file
-75: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (100 ms)
+75: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (206 ms)
 75: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 75: Test is being skipped because:
@@ -74676,10 +74714,10 @@
 75:     Non-GPU build of GROMACS.
 75: 
 75: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms)
-75: [----------] 19 tests from ReproducesEnergies/PmeTest (42480 ms total)
+75: [----------] 19 tests from ReproducesEnergies/PmeTest (44945 ms total)
 75: 
 75: [----------] Global test environment tear-down
-75: [==========] 19 tests from 1 test suite ran. (42493 ms total)
+75: [==========] 19 tests from 1 test suite ran. (44972 ms total)
 75: [  PASSED  ] 4 tests.
 75: [  SKIPPED ] 15 tests, listed below:
 75: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
@@ -74697,7 +74735,7 @@
 75: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu
 75: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 75: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu
-75/87 Test #75: MdrunMpi1RankPmeTests .....................   Passed   42.51 sec
+75/87 Test #75: MdrunMpi1RankPmeTests .....................   Passed   44.99 sec
 test 76
       Start 76: MdrunMpi2RankPmeTests
 
@@ -74744,7 +74782,7 @@
 76: 
 76: 
 76: There were 3 NOTEs
-76: Setting the LD random seed to 1067382735
+76: Setting the LD random seed to -1163145229
 76: 
 76: Generated 8 of the 10 non-bonded parameter combinations
 76: 
@@ -74767,7 +74805,7 @@
 76: Estimate for the relative computational load of the PME mesh part: 1.00
 76: 
 76: This run will generate roughly 0 Mb of data
-76: Setting the LD random seed to 1576521721
+76: Setting the LD random seed to 434894847
 76: 
 76: Generated 8 of the 10 non-bonded parameter combinations
 76: 
@@ -74811,12 +74849,12 @@
 76: 
 76: Dynamic load balancing report:
 76:  DLB was turned on during the run due to measured imbalance.
-76:  Average load imbalance: 21.5%.
-76:  The balanceable part of the MD step is 23%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 5.1%.
+76:  Average load imbalance: 22.6%.
+76:  The balanceable part of the MD step is 27%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 6.1%.
 76:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 76: 
-76: NOTE: 5.1 % of the available CPU time was lost due to load imbalance
+76: NOTE: 6.1 % of the available CPU time was lost due to load imbalance
 76:       in the domain decomposition.
 76:       You can consider manually changing the decomposition (option -dd);
 76:       e.g. by using fewer domains along the box dimension in which there is
@@ -74826,11 +74864,11 @@
 76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.631        0.158      399.9
+76:        Time:       15.856        3.964      400.0
 76:                  (ns/day)    (hour/ns)
-76: Performance:       11.497        2.088
+76: Performance:        0.458       52.435
 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9865 ms)
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (15429 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto
 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Can not increase nstlist because an NVE ensemble is used
@@ -74849,21 +74887,22 @@
 76: 
 76: 
 76: Dynamic load balancing report:
-76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 1.6%.
-76:  The balanceable part of the MD step is 12%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.2%.
+76:  DLB was turned on during the run due to measured imbalance.
+76:  Average load imbalance: 11.8%.
+76:  The balanceable part of the MD step is 28%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 3.3%.
+76:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 76: 
 76: 
-76: NOTE: 5 % of the run time was spent communicating energies,
+76: NOTE: 9 % of the run time was spent communicating energies,
 76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.181        0.045      399.5
+76:        Time:       13.591        3.398      400.0
 76:                  (ns/day)    (hour/ns)
-76: Performance:       39.954        0.601
+76: Performance:        0.534       44.943
 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (66 ms)
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (3640 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 76: Test is being skipped because:
@@ -74905,15 +74944,12 @@
 76: starting mdrun 'spc-and-methanol'
 76: 0 steps,      0.0 ps.
 76: 
-76: NOTE: 10 % of the run time was spent communicating energies,
-76:       you might want to increase some nst* mdp options
-76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.785        0.204      384.6
+76:        Time:        0.007        0.002      382.1
 76:                  (ns/day)    (hour/ns)
-76: Performance:        0.423       56.695
+76: Performance:       47.808        0.502
 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (31141 ms)
+76: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (31178 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 76: Test is being skipped because:
@@ -74949,11 +74985,11 @@
 76: Writing final coordinates.
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.562        0.140      399.8
+76:        Time:        0.056        0.014      398.1
 76:                  (ns/day)    (hour/ns)
-76: Performance:       12.916        1.858
+76: Performance:      128.820        0.186
 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (5613 ms)
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (5109 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto
 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Can not increase nstlist because an NVE ensemble is used
@@ -74971,11 +75007,11 @@
 76: Writing final coordinates.
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.560        0.140      399.8
+76:        Time:        0.057        0.014      397.3
 76:                  (ns/day)    (hour/ns)
-76: Performance:       12.966        1.851
+76: Performance:      126.589        0.190
 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (156 ms)
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (21 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu
 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 76: Test is being skipped because:
@@ -75015,11 +75051,11 @@
 76: 0 steps,      0.0 ps.
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.011        0.003      390.8
+76:        Time:        0.011        0.003      390.9
 76:                  (ns/day)    (hour/ns)
-76: Performance:       30.126        0.797
+76: Performance:       30.487        0.787
 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (18918 ms)
+76: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (18879 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu
 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 76: Test is being skipped because:
@@ -75055,15 +75091,15 @@
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 15.9%.
-76:  The balanceable part of the MD step is 9%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 1.4%.
+76:  Average load imbalance: 14.4%.
+76:  The balanceable part of the MD step is 8%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 1.2%.
 76: 
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.040        0.010      398.2
+76:        Time:        0.041        0.010      398.2
 76:                  (ns/day)    (hour/ns)
-76: Performance:      179.752        0.134
+76: Performance:      177.946        0.135
 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (21 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
@@ -75084,10 +75120,10 @@
 76:     Non-GPU build of GROMACS.
 76: 
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms)
-76: [----------] 19 tests from ReproducesEnergies/PmeTest (65784 ms total)
+76: [----------] 19 tests from ReproducesEnergies/PmeTest (74281 ms total)
 76: 
 76: [----------] Global test environment tear-down
-76: [==========] 19 tests from 1 test suite ran. (65799 ms total)
+76: [==========] 19 tests from 1 test suite ran. (74295 ms total)
 76: [  PASSED  ] 7 tests.
 76: [  SKIPPED ] 12 tests, listed below:
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
@@ -75102,7 +75138,7 @@
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu
-76/87 Test #76: MdrunMpi2RankPmeTests .....................   Passed   65.81 sec
+76/87 Test #76: MdrunMpi2RankPmeTests .....................   Passed   74.31 sec
 test 77
       Start 77: MdrunCoordinationBasicTests1Rank
 
@@ -75159,7 +75195,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.003        0.003       98.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:      441.620        0.054
+77: Performance:      464.145        0.052
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -75204,9 +75240,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.9
+77:        Time:        0.001        0.001       96.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1296.148        0.019
+77: Performance:     1345.402        0.018
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -75266,9 +75302,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.3
+77:        Time:        0.001        0.001       95.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1730.018        0.014
+77: Performance:     1803.452        0.013
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -75324,9 +75360,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.0
+77:        Time:        0.001        0.001       95.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1720.356        0.014
+77: Performance:     1797.664        0.013
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 77: 
@@ -75382,9 +75418,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.5
+77:        Time:        0.001        0.001       95.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1767.239        0.014
+77: Performance:     1864.022        0.013
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 77: 
@@ -75440,16 +75476,16 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.2
+77:        Time:        0.001        0.001       95.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1857.279        0.013
+77: Performance:     2041.960        0.012
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 77: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (48 ms)
 77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (48 ms total)
 77: 
 77: [----------] Global test environment tear-down
-77: [==========] 1 test from 1 test suite ran. (63 ms total)
+77: [==========] 1 test from 1 test suite ran. (62 ms total)
 77: [  PASSED  ] 1 test.
 77/87 Test #77: MdrunCoordinationBasicTests1Rank ..........   Passed    0.08 sec
 test 78
@@ -75511,18 +75547,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.4%.
-78:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+78:  Average load imbalance: 1.3%.
+78:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 78: 
 78: 
-78: NOTE: 36 % of the run time was spent communicating energies,
+78: NOTE: 35 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.008        0.004      195.5
+78:        Time:        0.008        0.004      195.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:      361.304        0.066
+78: Performance:      355.313        0.068
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -75572,18 +75608,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 0.6%.
-78:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+78:  Average load imbalance: 0.8%.
+78:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 78: 
 78: 
 78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      190.6
+78:        Time:        0.004        0.002      191.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:      819.937        0.029
+78: Performance:      663.964        0.036
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -75648,18 +75684,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 0.7%.
-78:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+78:  Average load imbalance: 0.9%.
+78:  The balanceable part of the MD step is 33%, load imbalance is computed from this.
 78:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 78: 
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 22 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      190.3
+78:        Time:        0.004        0.002      191.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:      856.471        0.028
+78: Performance:      737.310        0.033
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -75720,18 +75756,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 0.5%.
-78:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+78:  Average load imbalance: 0.4%.
+78:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 0.2%.
 78: 
 78: 
 78: NOTE: 31 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      189.5
+78:        Time:        0.003        0.002      189.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:      981.533        0.024
+78: Performance:      926.963        0.026
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 78: 
@@ -75792,18 +75828,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.6%.
+78:  Average load imbalance: 0.8%.
 78:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+78:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 78: 
 78: 
 78: NOTE: 31 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      189.2
+78:        Time:        0.003        0.002      189.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1063.363        0.023
+78: Performance:      960.117        0.025
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 78: 
@@ -75864,29 +75900,25 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 3.2%.
-78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.5%.
-78: 
+78:  Average load imbalance: 2.5%.
+78:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 1.1%.
 78: 
-78: NOTE: 12 % of the run time was spent in domain decomposition,
-78:       3 % of the run time was spent in pair search,
-78:       you might want to increase nstlist (this has no effect on accuracy)
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 32 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      191.4
+78:        Time:        0.003        0.002      190.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1001.478        0.024
+78: Performance:      935.692        0.026
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-78: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (72 ms)
-78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (72 ms total)
+78: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (73 ms)
+78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (73 ms total)
 78: 
 78: [----------] Global test environment tear-down
-78: [==========] 1 test from 1 test suite ran. (87 ms total)
+78: [==========] 1 test from 1 test suite ran. (88 ms total)
 78: [  PASSED  ] 1 test.
 78/87 Test #78: MdrunCoordinationBasicTests2Ranks .........   Passed    0.11 sec
 test 79
@@ -75943,9 +75975,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.003        0.003       98.3
+79:        Time:        0.003        0.003       98.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:      432.231        0.056
+79: Performance:      439.666        0.055
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -75990,9 +76022,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1241.555        0.019
+79: Performance:     1027.108        0.023
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -76047,9 +76079,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1654.739        0.015
+79: Performance:     1693.867        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -76105,9 +76137,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1737.826        0.014
+79: Performance:     1441.412        0.017
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 79: 
@@ -76165,7 +76197,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1882.247        0.013
+79: Performance:     1831.874        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 79: 
@@ -76221,12 +76253,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1919.786        0.013
+79: Performance:     2046.029        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (50 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (49 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -76282,7 +76314,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1483.408        0.016
+79: Performance:     1604.321        0.015
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -76335,9 +76367,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1797.664        0.013
+79: Performance:     1505.521        0.016
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -76394,7 +76426,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       94.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2188.488        0.011
+79: Performance:     2245.933        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -76450,9 +76482,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.0
+79:        Time:        0.001        0.001       94.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2136.869        0.011
+79: Performance:     2106.186        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 79: 
@@ -76508,9 +76540,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.5
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2170.752        0.011
+79: Performance:     1674.074        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 79: 
@@ -76565,16 +76597,13 @@
 79: 
 79: Writing final coordinates.
 79: 
-79: NOTE: 25 % of the run time was spent in pair search,
-79:       you might want to increase nstlist (this has no effect on accuracy)
-79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1672.257        0.014
+79: Performance:     2401.791        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (33 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (32 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -76620,9 +76649,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1860.644        0.013
+79: Performance:     2015.242        0.012
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -76669,7 +76698,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2154.807        0.011
+79: Performance:     2330.028        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -76716,9 +76745,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.9
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2556.263        0.009
+79: Performance:     2627.119        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -76766,9 +76795,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1296.421        0.019
+79: Performance:     2527.942        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 79: 
@@ -76816,9 +76845,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2512.477        0.010
+79: Performance:     2458.337        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 79: 
@@ -76866,12 +76895,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.9
+79:        Time:        0.001        0.001       95.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2586.311        0.009
+79: Performance:     2281.701        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (28 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (26 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -76917,9 +76946,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.0
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2089.045        0.011
+79: Performance:     2109.792        0.011
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -76966,7 +76995,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2378.608        0.010
+79: Performance:     2459.319        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -77013,9 +77042,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2671.550        0.009
+79: Performance:     2723.516        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -77063,9 +77092,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.4
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2514.528        0.010
+79: Performance:     2524.833        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 79: 
@@ -77113,9 +77142,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.8
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2530.018        0.009
+79: Performance:     2518.640        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 79: 
@@ -77165,10 +77194,10 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2474.134        0.010
+79: Performance:     2563.709        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -77210,9 +77239,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2111.962        0.011
+79: Performance:     2200.998        0.011
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -77253,9 +77282,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       95.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2408.363        0.010
+79: Performance:     2497.201        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -77306,9 +77335,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.9
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2719.909        0.009
+79: Performance:     2777.545        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -77360,9 +77389,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2558.386        0.009
+79: Performance:     2660.015        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 79: 
@@ -77414,9 +77443,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2589.573        0.009
+79: Performance:     2671.550        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 79: 
@@ -77468,12 +77497,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       92.5
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2421.617        0.010
+79: Performance:     2655.428        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (23 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -77523,9 +77552,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.0
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1901.418        0.013
+79: Performance:     2111.962        0.011
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -77574,9 +77603,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.6
+79:        Time:        0.001        0.001       95.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2143.561        0.011
+79: Performance:     2465.224        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -77627,9 +77656,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.9
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2632.732        0.009
+79: Performance:     2683.185        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -77681,9 +77710,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.5
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2469.176        0.010
+79: Performance:     2581.976        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 79: 
@@ -77735,9 +77764,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.8
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2583.058        0.009
+79: Performance:     2550.970        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 79: 
@@ -77789,12 +77818,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.6
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2528.979        0.009
+79: Performance:     2599.407        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -77836,9 +77865,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.0
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1942.792        0.012
+79: Performance:     2151.045        0.011
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -77879,9 +77908,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       95.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2342.431        0.010
+79: Performance:     2447.594        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -77924,9 +77953,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2675.030        0.009
+79: Performance:     2755.185        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -77972,7 +78001,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2522.766        0.010
+79: Performance:     2680.850        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 79: 
@@ -78016,9 +78045,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2508.385        0.010
+79: Performance:     2627.119        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 79: 
@@ -78062,12 +78091,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.6
+79:        Time:        0.001        0.001       94.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2409.305        0.010
+79: Performance:     2627.119        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -78109,9 +78138,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.9
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1483.765        0.016
+79: Performance:     2139.095        0.011
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -78154,7 +78183,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2209.682        0.011
+79: Performance:     2514.528        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -78197,9 +78226,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.0
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2638.370        0.009
+79: Performance:     2773.793        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -78243,9 +78272,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2575.499        0.009
+79: Performance:     2697.283        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 79: 
@@ -78291,7 +78320,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2513.502        0.010
+79: Performance:     2682.017        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 79: 
@@ -78335,12 +78364,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.9
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2525.869        0.010
+79: Performance:     2666.924        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (26 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -78389,7 +78418,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2142.815        0.011
+79: Performance:     2292.740        0.010
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -78435,9 +78464,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       95.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2438.873        0.010
+79: Performance:     2675.030        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -78493,9 +78522,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.000        0.000       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2763.837        0.009
+79: Performance:     3006.634        0.008
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -78552,9 +78581,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2607.107        0.009
+79: Performance:     2761.360        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 79: 
@@ -78611,9 +78640,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.000        0.001       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2653.141        0.009
+79: Performance:     2810.490        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 79: 
@@ -78672,10 +78701,10 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2628.240        0.009
+79: Performance:     2787.599        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (23 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -78730,9 +78759,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1983.449        0.012
+79: Performance:     2212.857        0.011
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -78786,9 +78815,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2309.068        0.010
+79: Performance:     2546.752        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -78844,9 +78873,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.9
+79:        Time:        0.000        0.001       94.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2467.198        0.010
+79: Performance:     2872.072        0.008
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -78903,9 +78932,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.6
+79:        Time:        0.001        0.001       94.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2387.827        0.010
+79: Performance:     2721.110        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 79: 
@@ -78964,7 +78993,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       94.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2583.058        0.009
+79: Performance:     2581.976        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 79: 
@@ -79021,12 +79050,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.4
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2536.267        0.009
+79: Performance:     2675.030        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -79075,7 +79104,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2016.561        0.012
+79: Performance:     2194.725        0.011
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -79121,9 +79150,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2341.541        0.010
+79: Performance:     2554.143        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -79171,9 +79200,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.3
+79:        Time:        0.000        0.001       94.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2608.211        0.009
+79: Performance:     2892.298        0.008
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -79222,9 +79251,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.6
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2521.733        0.010
+79: Performance:     2648.579        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 79: 
@@ -79273,9 +79302,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.6
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2511.453        0.010
+79: Performance:     2700.830        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 79: 
@@ -79324,12 +79353,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.8
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2559.449        0.009
+79: Performance:     2671.550        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -79376,9 +79405,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2025.179        0.012
+79: Performance:     2170.752        0.011
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -79424,9 +79453,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       95.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2398.985        0.010
+79: Performance:     2553.085        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -79474,9 +79503,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.000        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2087.629        0.011
+79: Performance:     2850.807        0.008
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -79525,9 +79554,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.9
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2358.573        0.010
+79: Performance:     2623.762        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 79: 
@@ -79576,9 +79605,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.6
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2428.299        0.010
+79: Performance:     2682.017        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 79: 
@@ -79627,12 +79656,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2470.166        0.010
+79: Performance:     2677.355        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -79674,9 +79703,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.6
+79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2091.882        0.011
+79: Performance:     2264.924        0.011
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -79717,9 +79746,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.3
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2353.168        0.010
+79: Performance:     2579.813        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -79770,9 +79799,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.000        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2772.544        0.009
+79: Performance:     2912.810        0.008
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -79824,9 +79853,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2577.654        0.009
+79: Performance:     2700.830        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 79: 
@@ -79878,9 +79907,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2585.226        0.009
+79: Performance:     2765.078        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 79: 
@@ -79932,12 +79961,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2613.744        0.009
+79: Performance:     2715.114        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (23 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
@@ -79987,9 +80016,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.4
+79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1993.075        0.012
+79: Performance:     2152.548        0.011
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -80038,9 +80067,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2239.402        0.011
+79: Performance:     2468.187        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -80091,9 +80120,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       95.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2624.880        0.009
+79: Performance:     2727.133        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -80145,9 +80174,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       93.3
+79:        Time:        0.001        0.001       95.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2356.769        0.010
+79: Performance:     2637.240        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 79: 
@@ -80199,9 +80228,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.6
+79:        Time:        0.001        0.001       95.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2316.884        0.010
+79: Performance:     2577.654        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 79: 
@@ -80255,10 +80284,10 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1972.021        0.012
+79: Performance:     2550.970        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (26 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
@@ -80300,9 +80329,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.5
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1973.284        0.012
+79: Performance:     2130.956        0.011
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -80343,9 +80372,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2194.725        0.011
+79: Performance:     2514.528        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -80388,9 +80417,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.001        0.001       95.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2564.777        0.009
+79: Performance:     2740.478        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -80436,7 +80465,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2445.651        0.010
+79: Performance:     2556.263        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 79: 
@@ -80480,9 +80509,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       95.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2435.980        0.010
+79: Performance:     2526.905        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 79: 
@@ -80526,12 +80555,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       95.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2389.679        0.010
+79: Performance:     2598.310        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
@@ -80573,9 +80602,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.6
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1979.625        0.012
+79: Performance:     2143.561        0.011
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -80616,9 +80645,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2196.290        0.011
+79: Performance:     2426.386        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -80661,9 +80690,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.6
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2537.312        0.009
+79: Performance:     2683.185        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -80707,9 +80736,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2377.690        0.010
+79: Performance:     2588.485        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 79: 
@@ -80753,9 +80782,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.6
+79:        Time:        0.001        0.001       95.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2266.591        0.011
+79: Performance:     2562.643        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 79: 
@@ -80799,12 +80828,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2241.846        0.011
+79: Performance:     2540.451        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (26 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -80850,9 +80879,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.2
+79:        Time:        0.001        0.001       97.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1524.145        0.016
+79: Performance:     1755.155        0.014
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -80897,9 +80926,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.1
+79:        Time:        0.001        0.001       97.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1820.506        0.013
+79: Performance:     1995.657        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -80954,9 +80983,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.1
+79:        Time:        0.001        0.001       97.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2004.097        0.012
+79: Performance:     2191.602        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -81012,9 +81041,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.9
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1881.672        0.013
+79: Performance:     2014.583        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 79: 
@@ -81070,9 +81099,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1828.612        0.013
+79: Performance:     1803.981        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 79: 
@@ -81128,12 +81157,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.2
+79:        Time:        0.001        0.001       97.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1878.230        0.013
+79: Performance:     1968.870        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (26 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -81187,9 +81216,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.4
+79:        Time:        0.001        0.001       97.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1494.927        0.016
+79: Performance:     1597.250        0.015
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -81242,9 +81271,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.5
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1638.456        0.015
+79: Performance:     1823.200        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -81299,9 +81328,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       97.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1548.666        0.015
+79: Performance:     1562.413        0.015
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -81357,9 +81386,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.0
+79:        Time:        0.001        0.001       97.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1773.343        0.014
+79: Performance:     1847.254        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 79: 
@@ -81415,9 +81444,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       97.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1777.436        0.014
+79: Performance:     1853.925        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 79: 
@@ -81473,12 +81502,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       97.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1744.222        0.014
+79: Performance:     1842.283        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (26 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -81524,9 +81553,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.9
+79:        Time:        0.001        0.001       97.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1510.690        0.016
+79: Performance:     1556.492        0.015
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -81571,9 +81600,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.6
+79:        Time:        0.001        0.001       97.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1680.467        0.014
+79: Performance:     1778.976        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -81620,9 +81649,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       97.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1827.527        0.013
+79: Performance:     1998.895        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -81670,9 +81699,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.4
+79:        Time:        0.001        0.001       97.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1762.688        0.014
+79: Performance:     1869.112        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 79: 
@@ -81720,9 +81749,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.9
+79:        Time:        0.001        0.001       97.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1707.009        0.014
+79: Performance:     1871.952        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 79: 
@@ -81770,12 +81799,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       97.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1652.520        0.015
+79: Performance:     1870.247        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (26 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (25 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
@@ -81817,9 +81846,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.1
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1544.396        0.016
+79: Performance:     1754.655        0.014
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -81860,9 +81889,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1795.045        0.013
+79: Performance:     1893.819        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -81913,9 +81942,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1976.450        0.012
+79: Performance:     2105.466        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -81967,9 +81996,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.0
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1814.608        0.013
+79: Performance:     1941.568        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 79: 
@@ -82021,9 +82050,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.0
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1794.522        0.013
+79: Performance:     1957.608        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 79: 
@@ -82075,12 +82104,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.001        0.001       96.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1856.719        0.013
+79: Performance:     1966.984        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (27 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (25 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
@@ -82130,9 +82159,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.0
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1324.859        0.018
+79: Performance:     1617.378        0.015
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -82181,9 +82210,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.0
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1653.407        0.015
+79: Performance:     1784.645        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -82234,9 +82263,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.6
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1845.594        0.013
+79: Performance:     1893.237        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -82288,9 +82317,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1731.963        0.014
+79: Performance:     1828.069        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 79: 
@@ -82342,9 +82371,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1775.387        0.014
+79: Performance:     1856.719        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 79: 
@@ -82396,12 +82425,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.6
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1746.695        0.014
+79: Performance:     1886.859        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (27 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (25 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
@@ -82443,9 +82472,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.1
+79:        Time:        0.001        0.001       96.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1401.409        0.017
+79: Performance:     1636.280        0.015
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -82486,9 +82515,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1556.098        0.015
+79: Performance:     1799.239        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -82531,9 +82560,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1846.701        0.013
+79: Performance:     1980.898        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -82577,9 +82606,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1774.365        0.014
+79: Performance:     1873.090        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 79: 
@@ -82623,9 +82652,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1763.192        0.014
+79: Performance:     1852.253        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 79: 
@@ -82669,12 +82698,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1719.395        0.014
+79: Performance:     1792.433        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (27 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (25 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
@@ -82716,9 +82745,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       97.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1292.613        0.019
+79: Performance:     1374.826        0.017
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -82759,9 +82788,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.4
+79:        Time:        0.001        0.001       97.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1341.885        0.018
+79: Performance:     1271.012        0.019
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -82812,9 +82841,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1562.413        0.015
+79: Performance:     1630.649        0.015
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -82866,9 +82895,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1514.776        0.016
+79: Performance:     1578.021        0.015
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 79: 
@@ -82920,9 +82949,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.4
+79:        Time:        0.001        0.001       97.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1490.586        0.016
+79: Performance:     1598.908        0.015
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 79: 
@@ -82974,12 +83003,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.5
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1446.149        0.017
+79: Performance:     1581.667        0.015
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (28 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (27 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
@@ -83029,7 +83058,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:      981.142        0.024
+79: Performance:     1092.885        0.022
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -83078,7 +83107,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1121.944        0.021
+79: Performance:     1151.513        0.021
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -83135,9 +83164,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       97.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1189.533        0.020
+79: Performance:     1215.107        0.020
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -83195,9 +83224,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.3
+79:        Time:        0.001        0.001       97.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1121.127        0.021
+79: Performance:     1175.686        0.020
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 79: 
@@ -83257,7 +83286,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1012.090        0.024
+79: Performance:     1226.965        0.020
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 79: 
@@ -83315,12 +83344,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.0
+79:        Time:        0.001        0.001       97.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1166.337        0.021
+79: Performance:     1206.304        0.020
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (30 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (28 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
@@ -83362,9 +83391,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       97.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1277.866        0.019
+79: Performance:     1358.156        0.018
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -83405,9 +83434,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       97.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1375.133        0.017
+79: Performance:     1426.394        0.017
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -83450,9 +83479,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1418.511        0.017
+79: Performance:     1544.008        0.016
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -83496,9 +83525,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.9
+79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1449.210        0.017
+79: Performance:     1482.337        0.016
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 79: 
@@ -83542,9 +83571,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1421.129        0.017
+79: Performance:     1531.724        0.016
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 79: 
@@ -83588,18 +83617,18 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.5
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1411.362        0.017
+79: Performance:     1534.012        0.016
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (28 ms)
-79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (697 ms total)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (26 ms)
+79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (657 ms total)
 79: 
 79: [----------] Global test environment tear-down
-79: [==========] 25 tests from 1 test suite ran. (712 ms total)
+79: [==========] 25 tests from 1 test suite ran. (672 ms total)
 79: [  PASSED  ] 25 tests.
-79/87 Test #79: MdrunCoordinationCouplingTests1Rank .......   Passed    0.73 sec
+79/87 Test #79: MdrunCoordinationCouplingTests1Rank .......   Passed    0.69 sec
 test 80
       Start 80: MdrunCoordinationCouplingTests2Ranks
 
@@ -83659,18 +83688,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.9%.
-80:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+80:  Average load imbalance: 0.9%.
+80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 80: 
 80: 
 80: NOTE: 35 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.008        0.004      195.3
+80:        Time:        0.008        0.004      195.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:      381.685        0.063
+80: Performance:      363.146        0.066
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -83720,18 +83749,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.1%.
-80:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+80:  Average load imbalance: 0.7%.
+80:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 80: 
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      190.4
+80:        Time:        0.004        0.002      183.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:      810.231        0.030
+80: Performance:      724.776        0.033
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -83791,18 +83820,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.9%.
-80:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+80:  Average load imbalance: 1.5%.
+80:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 80: 
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      188.7
+80:        Time:        0.003        0.002      181.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      965.913        0.025
+80: Performance:      896.152        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -83863,18 +83892,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.7%.
-80:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+80:  Average load imbalance: 1.5%.
+80:  The balanceable part of the MD step is 37%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 80: 
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      188.2
+80:        Time:        0.003        0.002      186.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:      950.929        0.025
+80: Performance:      826.981        0.029
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: 
@@ -83935,18 +83964,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.4%.
-80:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+80:  Average load imbalance: 0.5%.
+80:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 0.2%.
 80: 
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 33 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      188.7
+80:        Time:        0.004        0.002      191.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1097.460        0.022
+80: Performance:      780.365        0.031
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: 
@@ -84007,21 +84036,21 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 3.7%.
-80:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.5%.
+80:  Average load imbalance: 1.1%.
+80:  The balanceable part of the MD step is 35%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 80: 
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.4
+80:        Time:        0.004        0.002      192.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1144.029        0.021
+80: Performance:      787.699        0.030
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (70 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (75 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -84080,22 +84109,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.4%.
-80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
-80: 
+80:  Average load imbalance: 2.1%.
+80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.1%.
 80: 
-80: NOTE: 15 % of the run time was spent in domain decomposition,
-80:       2 % of the run time was spent in pair search,
-80:       you might want to increase nstlist (this has no effect on accuracy)
 80: 
-80: NOTE: 19 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      190.9
+80:        Time:        0.004        0.002      193.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:      651.467        0.037
+80: Performance:      724.222        0.033
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -84153,22 +84178,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 3.4%.
+80:  Average load imbalance: 3.5%.
 80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.6%.
-80: 
+80:  Part of the total run time spent waiting due to load imbalance: 1.7%.
 80: 
-80: NOTE: 18 % of the run time was spent in domain decomposition,
-80:       3 % of the run time was spent in pair search,
-80:       you might want to increase nstlist (this has no effect on accuracy)
 80: 
-80: NOTE: 24 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.3
+80:        Time:        0.003        0.002      191.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      970.249        0.025
+80: Performance:      859.758        0.028
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -84228,19 +84249,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 6.3%.
-80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.9%.
+80:  Average load imbalance: 6.2%.
+80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.8%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.0
+80:        Time:        0.003        0.002      190.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1230.642        0.020
+80: Performance:      909.850        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -84301,19 +84322,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 7.7%.
-80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 3.6%.
+80:  Average load imbalance: 7.4%.
+80:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.3%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 32 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.9
+80:        Time:        0.003        0.001      191.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1241.805        0.019
+80: Performance:     1005.565        0.024
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 80: 
@@ -84374,19 +84395,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 5.8%.
-80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.8%.
+80:  Average load imbalance: 8.0%.
+80:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.5%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.2
+80:        Time:        0.003        0.001      191.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1264.100        0.019
+80: Performance:     1043.196        0.023
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 80: 
@@ -84448,21 +84469,21 @@
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
 80:  Average load imbalance: 7.6%.
-80:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.9%.
+80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.9%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.8
+80:        Time:        0.003        0.001      174.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1145.624        0.021
+80: Performance:     1009.933        0.024
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (47 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (52 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -84513,19 +84534,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 4.2%.
-80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.2%.
+80:  Average load imbalance: 5.3%.
+80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.6%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 25 % of the run time was spent communicating energies,
+80: NOTE: 23 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      192.3
+80:        Time:        0.003        0.001      185.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1087.483        0.022
+80: Performance:     1019.291        0.024
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -84575,19 +84596,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 4.7%.
-80:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.1%.
+80:  Average load imbalance: 6.7%.
+80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.1%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 26 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.6
+80:        Time:        0.003        0.001      188.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:      974.238        0.025
+80: Performance:     1087.483        0.022
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -84639,9 +84660,9 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 7.9%.
-80:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 3.0%.
+80:  Average load imbalance: 8.6%.
+80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.9%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
@@ -84649,13 +84670,13 @@
 80:       3 % of the run time was spent in pair search,
 80:       you might want to increase nstlist (this has no effect on accuracy)
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.6
+80:        Time:        0.002        0.001      187.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1134.966        0.021
+80: Performance:     1208.433        0.020
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -84708,19 +84729,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 7.6%.
-80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 3.6%.
+80:  Average load imbalance: 8.8%.
+80:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.8%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.9
+80:        Time:        0.002        0.001      189.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1298.197        0.018
+80: Performance:     1160.187        0.021
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 80: 
@@ -84773,19 +84794,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 7.8%.
-80:  The balanceable part of the MD step is 30%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.3%.
+80:  Average load imbalance: 10.3%.
+80:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.9%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 24 % of the run time was spent communicating energies,
+80: NOTE: 33 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      192.8
+80:        Time:        0.003        0.002      190.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:      991.725        0.024
+80: Performance:      975.781        0.025
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 80: 
@@ -84838,19 +84859,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.7%.
-80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.1%.
+80:  Average load imbalance: 5.4%.
+80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.5%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.7
+80:        Time:        0.002        0.001      187.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1303.553        0.018
+80: Performance:     1145.305        0.021
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (40 ms)
@@ -84905,18 +84926,18 @@
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
 80:  Average load imbalance: 5.2%.
-80:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.7%.
+80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.4%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 25 % of the run time was spent communicating energies,
+80: NOTE: 23 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      192.5
+80:        Time:        0.003        0.002      187.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1100.696        0.022
+80: Performance:      978.571        0.025
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -84966,19 +84987,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 6.6%.
-80:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.5%.
+80:  Average load imbalance: 6.4%.
+80:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.2%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      193.1
+80:        Time:        0.003        0.001      187.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:      971.779        0.025
+80: Performance:     1069.176        0.022
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -85030,19 +85051,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.0%.
-80:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 3.4%.
+80:  Average load imbalance: 8.1%.
+80:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.5%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.9
+80:        Time:        0.003        0.001      192.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1158.115        0.021
+80: Performance:     1082.705        0.022
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -85095,19 +85116,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 9.4%.
-80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.4%.
+80:  Average load imbalance: 8.2%.
+80:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.5%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.7
+80:        Time:        0.002        0.001      189.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1240.305        0.019
+80: Performance:     1199.726        0.020
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 80: 
@@ -85160,19 +85181,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.4%.
-80:  The balanceable part of the MD step is 31%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.6%.
+80:  Average load imbalance: 8.5%.
+80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.8%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      192.6
+80:        Time:        0.003        0.001      189.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1030.027        0.023
+80: Performance:     1036.788        0.023
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 80: 
@@ -85225,22 +85246,22 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 10.6%.
-80:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.4%.
+80:  Average load imbalance: 8.6%.
+80:  The balanceable part of the MD step is 30%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.6%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.7
+80:        Time:        0.003        0.002      165.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1270.881        0.019
+80: Performance:      875.395        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (39 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (41 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -85284,13 +85305,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.7
+80:        Time:        0.002        0.001      169.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1220.524        0.020
+80: Performance:     1024.972        0.023
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -85333,13 +85354,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 33 % of the run time was spent communicating energies,
+80: NOTE: 34 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.5
+80:        Time:        0.002        0.002      155.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1178.159        0.020
+80: Performance:      978.726        0.025
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -85392,13 +85413,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 23 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.3
+80:        Time:        0.002        0.001      168.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1602.652        0.015
+80: Performance:     1214.389        0.020
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -85452,13 +85473,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 33 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.3
+80:        Time:        0.002        0.001      193.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1361.006        0.018
+80: Performance:     1184.730        0.020
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 80: 
@@ -85512,13 +85533,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 26 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.6
+80:        Time:        0.002        0.001      188.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1384.870        0.017
+80: Performance:     1377.439        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 80: 
@@ -85576,12 +85597,12 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.4
+80:        Time:        0.002        0.001      191.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1374.059        0.017
+80: Performance:     1342.177        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (36 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (40 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -85633,13 +85654,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.0
+80:        Time:        0.002        0.001      183.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1327.142        0.018
+80: Performance:     1205.832        0.020
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -85690,13 +85711,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 26 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.2
+80:        Time:        0.002        0.001      188.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1281.188        0.019
+80: Performance:     1352.787        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -85749,13 +85770,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.9
+80:        Time:        0.002        0.001      188.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1549.640        0.015
+80: Performance:     1342.324        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -85809,13 +85830,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.1
+80:        Time:        0.002        0.001      184.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1339.842        0.018
+80: Performance:     1383.005        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 80: 
@@ -85873,9 +85894,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.7
+80:        Time:        0.002        0.001      188.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1403.804        0.017
+80: Performance:     1407.010        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 80: 
@@ -85929,13 +85950,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.5
+80:        Time:        0.002        0.001      188.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1310.068        0.018
+80: Performance:     1352.490        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (36 ms)
@@ -85982,13 +86003,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 24 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.5
+80:        Time:        0.002        0.001      187.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1174.565        0.020
+80: Performance:     1140.112        0.021
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -86031,13 +86052,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      180.5
+80:        Time:        0.002        0.001      188.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1307.565        0.018
+80: Performance:     1352.342        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -86082,17 +86103,17 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 10 % of the run time was spent in domain decomposition,
+80: NOTE: 13 % of the run time was spent in domain decomposition,
 80:       2 % of the run time was spent in pair search,
 80:       you might want to increase nstlist (this has no effect on accuracy)
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.2
+80:        Time:        0.002        0.001      187.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1436.203        0.017
+80: Performance:     1303.278        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -86138,13 +86159,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.9
+80:        Time:        0.002        0.001      187.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1374.212        0.017
+80: Performance:     1342.470        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 80: 
@@ -86190,13 +86211,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 33 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.8
+80:        Time:        0.002        0.001      186.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1356.959        0.018
+80: Performance:     1384.092        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 80: 
@@ -86246,9 +86267,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      179.7
+80:        Time:        0.002        0.001      191.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1385.493        0.017
+80: Performance:     1532.105        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (36 ms)
@@ -86295,13 +86316,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.5
+80:        Time:        0.002        0.001      188.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1169.437        0.021
+80: Performance:     1138.111        0.021
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -86344,13 +86365,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 26 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.6
+80:        Time:        0.002        0.001      184.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1353.679        0.018
+80: Performance:     1301.351        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -86399,9 +86420,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.8
+80:        Time:        0.002        0.001      184.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1331.157        0.018
+80: Performance:     1375.593        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -86447,13 +86468,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.6
+80:        Time:        0.002        0.001      191.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1502.950        0.016
+80: Performance:     1551.396        0.015
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 80: 
@@ -86499,13 +86520,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.1
+80:        Time:        0.002        0.001      185.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1112.824        0.022
+80: Performance:     1279.193        0.019
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 80: 
@@ -86551,13 +86572,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.6
+80:        Time:        0.002        0.001      187.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1502.401        0.016
+80: Performance:     1329.146        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (36 ms)
@@ -86609,13 +86630,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 23 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      193.3
+80:        Time:        0.002        0.001      193.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1157.571        0.021
+80: Performance:     1294.242        0.019
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -86667,9 +86688,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.6
+80:        Time:        0.002        0.001      187.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1346.431        0.018
+80: Performance:     1274.957        0.019
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -86727,13 +86748,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.8
+80:        Time:        0.002        0.001      184.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1396.485        0.017
+80: Performance:     1458.474        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -86792,13 +86813,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 32 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.1
+80:        Time:        0.002        0.001      186.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1444.284        0.017
+80: Performance:     1494.927        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 80: 
@@ -86861,9 +86882,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.6
+80:        Time:        0.002        0.001      185.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1482.159        0.016
+80: Performance:     1380.680        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 80: 
@@ -86922,16 +86943,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.1
+80:        Time:        0.002        0.001      187.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1603.695        0.015
+80: Performance:     1464.716        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (35 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (36 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -86992,9 +87013,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.0
+80:        Time:        0.002        0.001      186.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1081.375        0.022
+80: Performance:     1172.553        0.020
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -87050,13 +87071,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.5
+80:        Time:        0.002        0.001      187.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1470.309        0.016
+80: Performance:     1344.374        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -87114,13 +87135,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      188.9
+80:        Time:        0.002        0.001      183.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      888.206        0.027
+80: Performance:     1457.784        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -87179,13 +87200,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 32 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      188.7
+80:        Time:        0.002        0.001      184.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      877.203        0.027
+80: Performance:     1413.466        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 80: 
@@ -87244,13 +87265,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 34 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      187.1
+80:        Time:        0.002        0.001      186.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:      895.956        0.027
+80: Performance:     1361.457        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 80: 
@@ -87309,16 +87330,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 33 % of the run time was spent communicating energies,
+80: NOTE: 32 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      188.1
+80:        Time:        0.002        0.001      186.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:      947.055        0.025
+80: Performance:     1243.936        0.019
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (53 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (36 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -87367,13 +87388,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 25 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      191.0
+80:        Time:        0.002        0.001      192.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      715.308        0.034
+80: Performance:     1271.930        0.019
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -87421,13 +87442,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      189.8
+80:        Time:        0.002        0.001      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:      973.391        0.025
+80: Performance:     1276.410        0.019
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -87477,13 +87498,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 34 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      190.9
+80:        Time:        0.002        0.001      185.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:      935.407        0.026
+80: Performance:     1427.550        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -87534,13 +87555,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 32 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.0
+80:        Time:        0.002        0.001      186.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1278.264        0.019
+80: Performance:     1253.427        0.019
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 80: 
@@ -87591,13 +87612,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 33 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.5
+80:        Time:        0.002        0.001      186.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1258.677        0.019
+80: Performance:     1316.929        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 80: 
@@ -87648,20 +87669,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 14 % of the run time was spent in domain decomposition,
-80:       2 % of the run time was spent in pair search,
-80:       you might want to increase nstlist (this has no effect on accuracy)
-80: 
 80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.2
+80:        Time:        0.002        0.001      184.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1189.419        0.020
+80: Performance:     1304.796        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (57 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (36 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -87710,13 +87727,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 23 % of the run time was spent communicating energies,
+80: NOTE: 26 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      193.2
+80:        Time:        0.002        0.001      192.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:      950.122        0.025
+80: Performance:     1236.943        0.019
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -87764,13 +87781,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.7
+80:        Time:        0.002        0.001      185.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1292.749        0.019
+80: Performance:     1244.942        0.019
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -87820,13 +87837,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.5
+80:        Time:        0.002        0.001      182.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1508.471        0.016
+80: Performance:     1389.869        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -87877,13 +87894,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.0
+80:        Time:        0.002        0.001      184.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1437.376        0.017
+80: Performance:     1393.169        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 80: 
@@ -87934,13 +87951,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 32 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.1
+80:        Time:        0.002        0.001      183.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1224.040        0.020
+80: Performance:     1353.233        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 80: 
@@ -87991,16 +88008,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.7
+80:        Time:        0.002        0.001      184.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1414.765        0.017
+80: Performance:     1351.748        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (41 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (36 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -88048,9 +88065,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      193.4
+80:        Time:        0.002        0.001      172.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1140.851        0.021
+80: Performance:     1157.354        0.021
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -88093,13 +88110,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 26 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
 80:        Time:        0.002        0.001      185.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1275.881        0.019
+80: Performance:     1290.988        0.019
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -88152,13 +88169,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.4
+80:        Time:        0.002        0.001      189.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1616.529        0.015
+80: Performance:     1492.030        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -88212,13 +88229,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.9
+80:        Time:        0.002        0.001      187.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1659.643        0.014
+80: Performance:     1552.569        0.015
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 80: 
@@ -88276,9 +88293,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.9
+80:        Time:        0.002        0.001      192.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1629.571        0.015
+80: Performance:     1442.762        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 80: 
@@ -88332,16 +88349,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.9
+80:        Time:        0.002        0.001      191.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1670.443        0.014
+80: Performance:     1480.378        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (39 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (36 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
@@ -88393,13 +88410,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 23 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      194.5
+80:        Time:        0.003        0.001      188.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1013.339        0.024
+80: Performance:     1103.357        0.022
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -88454,9 +88471,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.9
+80:        Time:        0.002        0.001      189.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1505.337        0.016
+80: Performance:     1324.574        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -88509,13 +88526,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.1
+80:        Time:        0.002        0.001      184.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1464.367        0.016
+80: Performance:     1378.826        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -88573,9 +88590,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.1
+80:        Time:        0.002        0.001      187.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1575.599        0.015
+80: Performance:     1369.477        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 80: 
@@ -88629,13 +88646,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.5
+80:        Time:        0.002        0.001      188.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1558.460        0.015
+80: Performance:     1327.142        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 80: 
@@ -88689,16 +88706,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.6
+80:        Time:        0.002        0.001      188.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1415.252        0.017
+80: Performance:     1378.517        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (35 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (36 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
@@ -88742,13 +88759,17 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 26 % of the run time was spent communicating energies,
+80: NOTE: 15 % of the run time was spent in domain decomposition,
+80:       2 % of the run time was spent in pair search,
+80:       you might want to increase nstlist (this has no effect on accuracy)
+80: 
+80: NOTE: 23 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.5
+80:        Time:        0.003        0.001      194.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1341.739        0.018
+80: Performance:     1090.081        0.022
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -88791,13 +88812,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 33 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.5
+80:        Time:        0.002        0.001      190.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1520.571        0.016
+80: Performance:     1246.201        0.019
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -88842,13 +88863,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.6
+80:        Time:        0.002        0.001      183.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1621.849        0.015
+80: Performance:     1421.457        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -88898,9 +88919,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.6
+80:        Time:        0.002        0.001      188.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1599.946        0.015
+80: Performance:     1317.492        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 80: 
@@ -88946,13 +88967,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.7
+80:        Time:        0.002        0.001      185.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1602.443        0.015
+80: Performance:     1380.061        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 80: 
@@ -88998,16 +89019,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 26 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.8
+80:        Time:        0.002        0.001      192.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1313.559        0.018
+80: Performance:     1406.047        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (35 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (36 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
@@ -89051,13 +89072,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 25 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.9
+80:        Time:        0.002        0.001      188.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1382.694        0.017
+80: Performance:     1223.554        0.020
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -89104,9 +89125,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.5
+80:        Time:        0.002        0.001      184.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1491.850        0.016
+80: Performance:     1331.445        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -89151,13 +89172,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.7
+80:        Time:        0.002        0.001      189.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1627.634        0.015
+80: Performance:     1449.210        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -89203,13 +89224,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.6
+80:        Time:        0.002        0.001      187.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1576.809        0.015
+80: Performance:     1246.705        0.019
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 80: 
@@ -89255,13 +89276,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.8
+80:        Time:        0.002        0.001      185.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1548.277        0.016
+80: Performance:     1338.532        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 80: 
@@ -89307,16 +89328,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.4
+80:        Time:        0.002        0.001      185.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1578.223        0.015
+80: Performance:     1380.989        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (33 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (36 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -89367,19 +89388,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 5.1%.
-80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.3%.
+80:  Average load imbalance: 5.5%.
+80:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.9%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 17 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      193.2
+80:        Time:        0.003        0.002      189.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:      803.573        0.030
+80: Performance:      845.771        0.028
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -89429,19 +89450,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 7.4%.
-80:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.0%.
+80:  Average load imbalance: 6.7%.
+80:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.8%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 11 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      191.3
+80:        Time:        0.003        0.002      191.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1021.319        0.023
+80: Performance:      900.474        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -89512,13 +89533,13 @@
 80:       e.g. by using fewer domains along the box dimension in which there is
 80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 6 % of the run time was spent communicating energies,
+80: NOTE: 5 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.9
+80:        Time:        0.003        0.001      190.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1119.497        0.021
+80: Performance:     1027.279        0.023
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -89579,21 +89600,16 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 12.9%.
-80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 5.9%.
+80:  Average load imbalance: 10.5%.
+80:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.4%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
-80: NOTE: 5.9 % of the available CPU time was lost due to load imbalance
-80:       in the domain decomposition.
-80:       You can consider manually changing the decomposition (option -dd);
-80:       e.g. by using fewer domains along the box dimension in which there is
-80:       considerable inhomogeneity in the simulated system.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.4
+80:        Time:        0.003        0.002      191.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1124.504        0.021
+80: Performance:      903.976        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 80: 
@@ -89654,21 +89670,21 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 12.8%.
+80:  Average load imbalance: 12.5%.
 80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 5.8%.
+80:  Part of the total run time spent waiting due to load imbalance: 5.6%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
-80: NOTE: 5.8 % of the available CPU time was lost due to load imbalance
+80: NOTE: 5.6 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
 80:       considerable inhomogeneity in the simulated system.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      190.2
+80:        Time:        0.003        0.001      190.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1102.567        0.022
+80: Performance:     1002.130        0.024
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 80: 
@@ -89729,24 +89745,24 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 12.5%.
-80:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 5.1%.
+80:  Average load imbalance: 12.7%.
+80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 5.7%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
-80: NOTE: 5.1 % of the available CPU time was lost due to load imbalance
+80: NOTE: 5.7 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
 80:       considerable inhomogeneity in the simulated system.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      190.9
+80:        Time:        0.003        0.001      190.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1018.617        0.024
+80: Performance:      981.924        0.024
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (34 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (37 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -89805,9 +89821,9 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 5.5%.
-80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 3.0%.
+80:  Average load imbalance: 5.4%.
+80:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.9%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
@@ -89815,9 +89831,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.5
+80:        Time:        0.004        0.002      189.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:      875.146        0.027
+80: Performance:      776.725        0.031
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -89875,9 +89891,9 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 7.0%.
-80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 3.6%.
+80:  Average load imbalance: 6.6%.
+80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.5%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
@@ -89885,9 +89901,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.5
+80:        Time:        0.003        0.002      191.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:      944.514        0.025
+80: Performance:      876.267        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -89947,19 +89963,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.7%.
-80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.6%.
+80:  Average load imbalance: 9.2%.
+80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.1%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      190.9
+80:        Time:        0.003        0.002      191.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1025.484        0.023
+80: Performance:      829.151        0.029
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -90020,19 +90036,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.5%.
-80:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.3%.
+80:  Average load imbalance: 8.4%.
+80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.4%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.7
+80:        Time:        0.003        0.002      188.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:      934.698        0.026
+80: Performance:      879.394        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 80: 
@@ -90093,9 +90109,9 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.9%.
-80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.6%.
+80:  Average load imbalance: 4.5%.
+80:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.3%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
@@ -90103,9 +90119,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.2
+80:        Time:        0.004        0.002      192.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      963.873        0.025
+80: Performance:      798.625        0.030
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 80: 
@@ -90166,22 +90182,22 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.8%.
-80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.6%.
+80:  Average load imbalance: 8.6%.
+80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.5%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 9 % of the run time was spent communicating energies,
+80: NOTE: 11 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.2
+80:        Time:        0.003        0.002      190.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:      958.698        0.025
+80: Performance:      861.501        0.028
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (35 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (38 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -90232,19 +90248,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 5.6%.
-80:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 3.1%.
+80:  Average load imbalance: 5.9%.
+80:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.3%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.7
+80:        Time:        0.003        0.002      186.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:      880.525        0.027
+80: Performance:      814.786        0.029
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -90294,19 +90310,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 7.4%.
-80:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.0%.
+80:  Average load imbalance: 7.3%.
+80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.4%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 11 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.5
+80:        Time:        0.004        0.002      192.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:      924.598        0.026
+80: Performance:      756.179        0.032
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -90358,19 +90374,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.0%.
-80:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.3%.
+80:  Average load imbalance: 8.9%.
+80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.7%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      190.8
+80:        Time:        0.003        0.002      188.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1012.673        0.024
+80: Performance:      895.370        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -90423,19 +90439,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.5%.
-80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.4%.
+80:  Average load imbalance: 6.9%.
+80:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.9%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 8 % of the run time was spent communicating energies,
+80: NOTE: 13 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
 80:        Time:        0.003        0.002      192.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      876.267        0.027
+80: Performance:      838.005        0.029
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 80: 
@@ -90488,19 +90504,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.7%.
-80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.5%.
+80:  Average load imbalance: 9.1%.
+80:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.6%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 9 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      191.8
+80:        Time:        0.003        0.002      188.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:      992.444        0.024
+80: Performance:      874.029        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 80: 
@@ -90553,7 +90569,7 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.6%.
+80:  Average load imbalance: 8.7%.
 80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
 80:  Part of the total run time spent waiting due to load imbalance: 4.5%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
@@ -90563,12 +90579,12 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      191.8
+80:        Time:        0.003        0.002      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:      979.738        0.024
+80: Performance:      865.313        0.028
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (35 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (38 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
@@ -90612,13 +90628,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 11 % of the run time was spent communicating energies,
+80: NOTE: 13 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.2
+80:        Time:        0.003        0.002      186.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:      936.759        0.026
+80: Performance:      821.741        0.029
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -90661,13 +90677,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 11 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      188.8
+80:        Time:        0.003        0.002      190.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1026.252        0.023
+80: Performance:      936.759        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -90720,13 +90736,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 7 % of the run time was spent communicating energies,
+80: NOTE: 8 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      190.2
+80:        Time:        0.003        0.001      187.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1026.167        0.023
+80: Performance:      996.054        0.024
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -90780,13 +90796,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 7 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      189.4
+80:        Time:        0.003        0.002      190.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1012.340        0.024
+80: Performance:      952.473        0.025
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 80: 
@@ -90844,9 +90860,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      189.2
+80:        Time:        0.003        0.001      190.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1087.387        0.022
+80: Performance:      992.364        0.024
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 80: 
@@ -90900,16 +90916,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 8 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      188.5
+80:        Time:        0.003        0.002      191.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1075.617        0.022
+80: Performance:      905.304        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (36 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (38 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
@@ -90961,13 +90977,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      190.6
+80:        Time:        0.003        0.002      175.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:      903.644        0.027
+80: Performance:      750.651        0.032
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -91018,13 +91034,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 14 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      187.4
+80:        Time:        0.003        0.002      190.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      913.493        0.026
+80: Performance:      898.897        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -91077,13 +91093,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      190.0
+80:        Time:        0.003        0.002      187.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1069.548        0.022
+80: Performance:      905.104        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -91141,9 +91157,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      189.5
+80:        Time:        0.003        0.002      190.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:      999.691        0.024
+80: Performance:      897.392        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 80: 
@@ -91197,13 +91213,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      189.1
+80:        Time:        0.003        0.002      189.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1021.996        0.023
+80: Performance:      915.529        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 80: 
@@ -91257,16 +91273,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 9 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      190.6
+80:        Time:        0.003        0.002      191.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:      997.586        0.024
+80: Performance:      893.099        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (36 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (39 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
@@ -91310,13 +91326,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.3
+80:        Time:        0.003        0.002      185.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:      944.804        0.025
+80: Performance:      817.380        0.029
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -91363,9 +91379,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      190.1
+80:        Time:        0.003        0.002      190.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:      979.816        0.024
+80: Performance:      907.237        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -91410,13 +91426,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      189.7
+80:        Time:        0.003        0.002      189.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1058.885        0.023
+80: Performance:      869.649        0.028
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -91462,13 +91478,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 15 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      190.9
+80:        Time:        0.003        0.002      188.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:      943.285        0.025
+80: Performance:      909.380        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 80: 
@@ -91518,9 +91534,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      189.9
+80:        Time:        0.003        0.002      190.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1032.790        0.023
+80: Performance:      900.737        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 80: 
@@ -91566,16 +91582,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      190.6
+80:        Time:        0.003        0.002      184.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:      995.330        0.024
+80: Performance:      918.532        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (36 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (39 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
@@ -91619,13 +91635,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 15 % of the run time was spent communicating energies,
+80: NOTE: 16 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      193.0
+80:        Time:        0.004        0.002      192.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:      728.332        0.033
+80: Performance:      658.464        0.036
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -91668,13 +91684,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 16 % of the run time was spent communicating energies,
+80: NOTE: 17 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      193.1
+80:        Time:        0.004        0.002      192.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      703.987        0.034
+80: Performance:      690.688        0.035
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -91727,13 +91743,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 16 % of the run time was spent communicating energies,
+80: NOTE: 17 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
 80:        Time:        0.004        0.002      192.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      787.649        0.030
+80: Performance:      729.885        0.033
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -91787,13 +91803,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 5 % of the run time was spent communicating energies,
+80: NOTE: 15 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.7
+80:        Time:        0.004        0.002      191.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1156.702        0.021
+80: Performance:      715.267        0.034
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 80: 
@@ -91847,13 +91863,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 14 % of the run time was spent communicating energies,
+80: NOTE: 17 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.9
+80:        Time:        0.004        0.002      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:      724.137        0.033
+80: Performance:      731.401        0.033
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 80: 
@@ -91911,12 +91927,12 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.3
+80:        Time:        0.004        0.002      192.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:      792.003        0.030
+80: Performance:      699.710        0.034
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (38 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (42 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
@@ -91972,7 +91988,7 @@
 80:                Core t (s)   Wall t (s)        (%)
 80:        Time:        0.006        0.003      194.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:      509.182        0.047
+80: Performance:      477.473        0.050
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -92021,13 +92037,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 20 % of the run time was spent communicating energies,
+80: NOTE: 21 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.005        0.003      194.3
+80:        Time:        0.006        0.003      194.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:      551.062        0.044
+80: Performance:      501.902        0.048
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -92086,13 +92102,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 11 % of the run time was spent communicating energies,
+80: NOTE: 20 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      191.1
+80:        Time:        0.005        0.003      194.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      798.108        0.030
+80: Performance:      527.313        0.046
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -92152,13 +92168,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 19 % of the run time was spent communicating energies,
+80: NOTE: 17 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.005        0.003      193.8
+80:        Time:        0.006        0.003      194.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:      570.161        0.042
+80: Performance:      507.233        0.047
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 80: 
@@ -92218,13 +92234,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 19 % of the run time was spent communicating energies,
+80: NOTE: 20 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.005        0.003      193.9
+80:        Time:        0.006        0.003      194.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:      569.687        0.042
+80: Performance:      508.153        0.047
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 80: 
@@ -92288,12 +92304,12 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.005        0.003      193.9
+80:        Time:        0.005        0.003      193.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:      560.156        0.043
+80: Performance:      526.411        0.046
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (43 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (47 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
@@ -92337,13 +92353,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 15 % of the run time was spent communicating energies,
+80: NOTE: 17 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.9
+80:        Time:        0.004        0.002      189.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:      679.565        0.035
+80: Performance:      618.969        0.039
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -92386,13 +92402,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 15 % of the run time was spent communicating energies,
+80: NOTE: 16 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.1
+80:        Time:        0.004        0.002      192.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:      780.909        0.031
+80: Performance:      692.746        0.035
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -92437,13 +92453,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 16 % of the run time was spent communicating energies,
+80: NOTE: 15 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.2
+80:        Time:        0.004        0.002      192.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:      767.771        0.031
+80: Performance:      732.619        0.033
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -92489,13 +92505,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 20 % of the run time was spent communicating energies,
+80: NOTE: 16 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.5
+80:        Time:        0.004        0.002      192.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:      693.526        0.035
+80: Performance:      689.220        0.035
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 80: 
@@ -92541,13 +92557,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 16 % of the run time was spent communicating energies,
+80: NOTE: 17 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.5
+80:        Time:        0.004        0.002      192.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:      771.231        0.031
+80: Performance:      696.979        0.034
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 80: 
@@ -92593,20 +92609,20 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 15 % of the run time was spent communicating energies,
+80: NOTE: 16 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.5
+80:        Time:        0.004        0.002      192.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:      742.061        0.032
+80: Performance:      665.399        0.036
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (39 ms)
-80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1012 ms total)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (42 ms)
+80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1016 ms total)
 80: 
 80: [----------] Global test environment tear-down
-80: [==========] 25 tests from 1 test suite ran. (1027 ms total)
+80: [==========] 25 tests from 1 test suite ran. (1031 ms total)
 80: [  PASSED  ] 25 tests.
 80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ......   Passed    1.05 sec
 test 81
@@ -92672,9 +92688,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.8
+81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1692.471        0.014
+81: Performance:     1870.815        0.013
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -92730,7 +92746,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       95.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1876.513        0.013
+81: Performance:     2239.402        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -92794,9 +92810,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.5
+81:        Time:        0.001        0.001       94.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2263.260        0.011
+81: Performance:     2614.853        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -92861,9 +92877,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       90.9
+81:        Time:        0.001        0.001       95.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2090.463        0.011
+81: Performance:     2375.856        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 81: 
@@ -92928,9 +92944,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.6
+81:        Time:        0.001        0.001       95.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2146.548        0.011
+81: Performance:     2425.431        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 81: 
@@ -92995,12 +93011,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.9
+81:        Time:        0.001        0.001       95.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2179.969        0.011
+81: Performance:     2417.815        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (877 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (819 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -93055,9 +93071,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.1
+81:        Time:        0.001        0.001       95.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1671.803        0.014
+81: Performance:     1856.719        0.013
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -93111,9 +93127,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.5
+81:        Time:        0.001        0.001       94.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1824.820        0.013
+81: Performance:     2100.441        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -93169,9 +93185,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.1
+81:        Time:        0.001        0.001       94.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2167.697        0.011
+81: Performance:     2434.055        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -93228,9 +93244,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.4
+81:        Time:        0.001        0.001       95.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2002.794        0.012
+81: Performance:     2321.249        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 81: 
@@ -93287,9 +93303,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       95.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2082.689        0.012
+81: Performance:     2314.273        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 81: 
@@ -93346,12 +93362,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.6
+81:        Time:        0.001        0.001       94.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2087.629        0.011
+81: Performance:     2223.238        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (828 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (762 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -93406,9 +93422,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.7
+81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1663.676        0.014
+81: Performance:     1811.407        0.013
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -93462,9 +93478,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.8
+81:        Time:        0.001        0.001       94.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1555.705        0.015
+81: Performance:     2050.797        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -93520,9 +93536,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.4
+81:        Time:        0.001        0.001       94.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2160.854        0.011
+81: Performance:     2435.017        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -93579,9 +93595,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.2
+81:        Time:        0.001        0.001       94.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1992.430        0.012
+81: Performance:     2328.267        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 81: 
@@ -93638,9 +93654,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       94.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2079.876        0.012
+81: Performance:     2365.819        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 81: 
@@ -93699,10 +93715,10 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       94.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2097.580        0.011
+81: Performance:     2322.999        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (828 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (764 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -93753,9 +93769,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.001        0.001       96.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1737.336        0.014
+81: Performance:     1970.129        0.012
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -93807,7 +93823,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       95.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1791.912        0.013
+81: Performance:     2221.635        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -93867,9 +93883,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.2
+81:        Time:        0.001        0.001       94.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2224.041        0.011
+81: Performance:     2474.134        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -93932,7 +93948,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       94.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1975.182        0.012
+81: Performance:     2291.888        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 81: 
@@ -93993,9 +94009,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       95.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2056.960        0.012
+81: Performance:     2305.611        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 81: 
@@ -94056,12 +94072,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.5
+81:        Time:        0.001        0.001       94.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2163.130        0.011
+81: Performance:     2440.806        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (830 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (766 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -94112,9 +94128,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.5
+81:        Time:        0.002        0.002       95.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1622.917        0.015
+81: Performance:      791.545        0.030
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -94164,9 +94180,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.9
+81:        Time:        0.001        0.001       95.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1883.974        0.013
+81: Performance:     2220.034        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -94218,9 +94234,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.4
+81:        Time:        0.001        0.001       96.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2113.411        0.011
+81: Performance:     1233.105        0.019
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -94273,9 +94289,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.6
+81:        Time:        0.001        0.001       94.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2065.234        0.012
+81: Performance:     2316.013        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 81: 
@@ -94328,9 +94344,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.0
+81:        Time:        0.001        0.001       94.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2023.183        0.012
+81: Performance:     2269.931        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 81: 
@@ -94383,12 +94399,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.5
+81:        Time:        0.001        0.001       94.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1819.969        0.013
+81: Performance:     2238.588        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (829 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (816 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -94439,9 +94455,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.2
+81:        Time:        0.001        0.001       95.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1645.458        0.015
+81: Performance:     1869.112        0.013
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -94491,9 +94507,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.2
+81:        Time:        0.001        0.001       95.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1890.333        0.013
+81: Performance:     2145.801        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -94547,7 +94563,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       94.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1984.088        0.012
+81: Performance:     2440.806        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -94600,9 +94616,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.2
+81:        Time:        0.001        0.001       94.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2039.932        0.012
+81: Performance:     2230.483        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 81: 
@@ -94655,9 +94671,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       95.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2139.838        0.011
+81: Performance:     2317.755        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 81: 
@@ -94710,12 +94726,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.4
+81:        Time:        0.001        0.001       94.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1977.084        0.012
+81: Performance:     2166.934        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (831 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (768 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -94766,9 +94782,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.1
+81:        Time:        0.001        0.001       96.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1660.090        0.014
+81: Performance:     1819.431        0.013
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -94818,9 +94834,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.001        0.001       95.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1695.265        0.014
+81: Performance:     2066.620        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -94880,9 +94896,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       95.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2124.343        0.011
+81: Performance:     2299.587        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -94943,9 +94959,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.1
+81:        Time:        0.001        0.001       95.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1823.740        0.013
+81: Performance:     2270.768        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 81: 
@@ -95006,9 +95022,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.9
+81:        Time:        0.001        0.001       95.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1965.729        0.012
+81: Performance:     2251.679        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 81: 
@@ -95069,12 +95085,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.6
+81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1940.956        0.012
+81: Performance:     2208.098        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (827 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (763 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -95125,9 +95141,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.0
+81:        Time:        0.001        0.001       95.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1619.079        0.015
+81: Performance:     1664.575        0.014
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -95177,9 +95193,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.001        0.001       96.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1802.397        0.013
+81: Performance:     1986.007        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -95231,9 +95247,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.5
+81:        Time:        0.001        0.001       95.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2004.097        0.012
+81: Performance:     2275.801        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -95286,9 +95302,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       95.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1915.607        0.013
+81: Performance:     2162.371        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 81: 
@@ -95341,9 +95357,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       92.3
+81:        Time:        0.001        0.001       95.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1810.874        0.013
+81: Performance:     2190.823        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 81: 
@@ -95396,12 +95412,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.2
+81:        Time:        0.001        0.001       95.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1912.634        0.013
+81: Performance:     2111.962        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (825 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (763 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -95452,9 +95468,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.2
+81:        Time:        0.001        0.001       96.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1607.671        0.015
+81: Performance:     1755.655        0.014
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -95504,9 +95520,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.001        0.001       96.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1862.332        0.013
+81: Performance:     2041.960        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -95558,9 +95574,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.6
+81:        Time:        0.001        0.001       95.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2081.985        0.012
+81: Performance:     2281.701        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -95613,9 +95629,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.7
+81:        Time:        0.001        0.001       96.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1867.979        0.013
+81: Performance:     2124.343        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 81: 
@@ -95668,9 +95684,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.0
+81:        Time:        0.001        0.001       95.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1899.073        0.013
+81: Performance:     2031.858        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 81: 
@@ -95723,12 +95739,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.7
+81:        Time:        0.001        0.001       96.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1906.124        0.013
+81: Performance:     2081.282        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (826 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (764 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -95783,9 +95799,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.2
+81:        Time:        0.001        0.001       97.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1329.433        0.018
+81: Performance:     1469.257        0.016
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -95839,9 +95855,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.0
+81:        Time:        0.001        0.001       97.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1399.499        0.017
+81: Performance:     1588.191        0.015
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -95905,9 +95921,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.4
+81:        Time:        0.001        0.001       96.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1463.324        0.016
+81: Performance:     1767.239        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -95972,9 +95988,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.1
+81:        Time:        0.001        0.001       97.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1521.510        0.016
+81: Performance:     1756.656        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 81: 
@@ -96039,9 +96055,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.3
+81:        Time:        0.001        0.001       97.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1551.005        0.015
+81: Performance:     1752.658        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 81: 
@@ -96106,12 +96122,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.1
+81:        Time:        0.001        0.001       97.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1412.332        0.017
+81: Performance:     1744.716        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (828 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (765 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -96166,9 +96182,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.0
+81:        Time:        0.001        0.001       97.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1229.659        0.020
+81: Performance:     1435.701        0.017
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -96222,9 +96238,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.3
+81:        Time:        0.001        0.001       97.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1313.000        0.018
+81: Performance:     1584.922        0.015
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -96280,9 +96296,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.8
+81:        Time:        0.001        0.001       96.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1498.563        0.016
+81: Performance:     1624.629        0.015
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -96339,9 +96355,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.8
+81:        Time:        0.001        0.001       97.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1343.934        0.018
+81: Performance:     1625.486        0.015
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 81: 
@@ -96398,9 +96414,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.6
+81:        Time:        0.001        0.001       97.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1473.826        0.016
+81: Performance:     1604.321        0.015
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 81: 
@@ -96457,12 +96473,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.0
+81:        Time:        0.001        0.001       97.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1414.278        0.017
+81: Performance:     1569.578        0.015
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (828 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (763 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -96513,9 +96529,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.1
+81:        Time:        0.001        0.001       96.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1385.649        0.017
+81: Performance:     1448.188        0.017
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -96565,9 +96581,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.7
+81:        Time:        0.001        0.001       96.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1498.928        0.016
+81: Performance:     1618.228        0.015
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -96627,9 +96643,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.6
+81:        Time:        0.001        0.001       96.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1627.204        0.015
+81: Performance:     1841.732        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -96690,9 +96706,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.5
+81:        Time:        0.001        0.001       96.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1579.234        0.015
+81: Performance:     1743.729        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 81: 
@@ -96753,9 +96769,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.7
+81:        Time:        0.001        0.001       96.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1463.672        0.016
+81: Performance:     1706.536        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 81: 
@@ -96816,12 +96832,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.4
+81:        Time:        0.001        0.001       96.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1582.073        0.015
+81: Performance:     1724.208        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (824 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (762 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -96872,9 +96888,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.9
+81:        Time:        0.001        0.001       97.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1309.928        0.018
+81: Performance:     1479.845        0.016
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -96924,9 +96940,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.5
+81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1526.033        0.016
+81: Performance:     1502.950        0.016
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -96978,9 +96994,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.7
+81:        Time:        0.001        0.001       95.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1472.417        0.016
+81: Performance:     1717.957        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -97033,9 +97049,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.1
+81:        Time:        0.001        0.001       96.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1425.074        0.017
+81: Performance:     1668.181        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 81: 
@@ -97088,9 +97104,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.5
+81:        Time:        0.001        0.001       96.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1489.505        0.016
+81: Performance:     1658.749        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 81: 
@@ -97143,18 +97159,18 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.0
+81:        Time:        0.001        0.001       96.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1400.772        0.017
+81: Performance:     1544.008        0.016
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (823 ms)
-81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10811 ms total)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (760 ms)
+81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10042 ms total)
 81: 
 81: [----------] Global test environment tear-down
-81: [==========] 13 tests from 1 test suite ran. (10827 ms total)
+81: [==========] 13 tests from 1 test suite ran. (10057 ms total)
 81: [  PASSED  ] 13 tests.
-81/87 Test #81: MdrunCoordinationConstraintsTests1Rank ....   Passed   10.85 sec
+81/87 Test #81: MdrunCoordinationConstraintsTests1Rank ....   Passed   10.08 sec
 test 82
       Start 82: MdrunCoordinationConstraintsTests2Ranks
 
@@ -97223,8 +97239,8 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 7.8%.
-82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+82:  Average load imbalance: 7.4%.
+82:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
 82:  Part of the total run time spent waiting due to load imbalance: 3.6%.
 82: 
 82: 
@@ -97232,9 +97248,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      193.3
+82:        Time:        0.003        0.001      194.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1089.888        0.022
+82: Performance:     1122.046        0.021
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -97293,22 +97309,22 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 9.7%.
-82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 4.4%.
+82:  Average load imbalance: 11.1%.
+82:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 4.6%.
 82: 
 82: 
-82: NOTE: 10 % of the run time was spent in domain decomposition,
+82: NOTE: 14 % of the run time was spent in domain decomposition,
 82:       4 % of the run time was spent in pair search,
 82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
-82: NOTE: 27 % of the run time was spent communicating energies,
+82: NOTE: 24 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      193.2
+82:        Time:        0.003        0.001      193.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1129.348        0.021
+82: Performance:     1136.222        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -97377,27 +97393,22 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 15.9%.
-82:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 6.3%.
+82:  Average load imbalance: 11.9%.
+82:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 4.9%.
 82: 
-82: NOTE: 6.3 % of the available CPU time was lost due to load imbalance
-82:       in the domain decomposition.
-82:       You can consider manually changing the decomposition (option -dd);
-82:       e.g. by using fewer domains along the box dimension in which there is
-82:       considerable inhomogeneity in the simulated system.
 82: 
 82: NOTE: 11 % of the run time was spent in domain decomposition,
 82:       5 % of the run time was spent in pair search,
 82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
-82: NOTE: 22 % of the run time was spent communicating energies,
+82: NOTE: 21 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.8
+82:        Time:        0.002        0.001      191.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1353.382        0.018
+82: Performance:     1372.070        0.017
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -97467,27 +97478,27 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 16.2%.
-82:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 6.3%.
+82:  Average load imbalance: 17.3%.
+82:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 7.4%.
 82: 
-82: NOTE: 6.3 % of the available CPU time was lost due to load imbalance
+82: NOTE: 7.4 % of the available CPU time was lost due to load imbalance
 82:       in the domain decomposition.
 82:       You can consider manually changing the decomposition (option -dd);
 82:       e.g. by using fewer domains along the box dimension in which there is
 82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 11 % of the run time was spent in domain decomposition,
-82:       5 % of the run time was spent in pair search,
+82: NOTE: 10 % of the run time was spent in domain decomposition,
+82:       6 % of the run time was spent in pair search,
 82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
-82: NOTE: 21 % of the run time was spent communicating energies,
+82: NOTE: 20 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.6
+82:        Time:        0.002        0.001      192.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1333.462        0.018
+82: Performance:     1231.626        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 82: 
@@ -97557,11 +97568,11 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 16.4%.
-82:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 6.2%.
+82:  Average load imbalance: 18.2%.
+82:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 7.0%.
 82: 
-82: NOTE: 6.2 % of the available CPU time was lost due to load imbalance
+82: NOTE: 7.0 % of the available CPU time was lost due to load imbalance
 82:       in the domain decomposition.
 82:       You can consider manually changing the decomposition (option -dd);
 82:       e.g. by using fewer domains along the box dimension in which there is
@@ -97571,13 +97582,13 @@
 82:       5 % of the run time was spent in pair search,
 82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
-82: NOTE: 23 % of the run time was spent communicating energies,
+82: NOTE: 22 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.3
+82:        Time:        0.002        0.001      192.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1305.211        0.018
+82: Performance:     1380.989        0.017
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 82: 
@@ -97647,11 +97658,11 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 16.8%.
-82:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 6.3%.
+82:  Average load imbalance: 13.9%.
+82:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 6.0%.
 82: 
-82: NOTE: 6.3 % of the available CPU time was lost due to load imbalance
+82: NOTE: 6.0 % of the available CPU time was lost due to load imbalance
 82:       in the domain decomposition.
 82:       You can consider manually changing the decomposition (option -dd);
 82:       e.g. by using fewer domains along the box dimension in which there is
@@ -97661,16 +97672,16 @@
 82:       5 % of the run time was spent in pair search,
 82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
-82: NOTE: 22 % of the run time was spent communicating energies,
+82: NOTE: 20 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.0
+82:        Time:        0.002        0.001      192.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1343.494        0.018
+82: Performance:     1297.650        0.018
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (893 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (869 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -97730,18 +97741,18 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 8.3%.
-82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 4.0%.
+82:  Average load imbalance: 8.2%.
+82:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 4.2%.
 82: 
 82: 
-82: NOTE: 24 % of the run time was spent communicating energies,
+82: NOTE: 22 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      192.9
+82:        Time:        0.003        0.001      193.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1103.555        0.022
+82: Performance:     1101.483        0.022
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -97800,18 +97811,23 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 10.5%.
+82:  Average load imbalance: 16.0%.
 82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 4.8%.
+82:  Part of the total run time spent waiting due to load imbalance: 7.3%.
 82: 
+82: NOTE: 7.3 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 25 % of the run time was spent communicating energies,
+82: NOTE: 23 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.7
+82:        Time:        0.003        0.001      192.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1187.584        0.020
+82: Performance:     1122.046        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -97872,7 +97888,7 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 13.0%.
+82:  Average load imbalance: 13.1%.
 82:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
 82:  Part of the total run time spent waiting due to load imbalance: 5.8%.
 82: 
@@ -97882,13 +97898,17 @@
 82:       e.g. by using fewer domains along the box dimension in which there is
 82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 25 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent in domain decomposition,
+82:       5 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
+82: 
+82: NOTE: 24 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.7
+82:        Time:        0.002        0.001      191.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1287.211        0.019
+82: Performance:     1281.988        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -97950,23 +97970,22 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 12.2%.
-82:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 5.3%.
+82:  Average load imbalance: 10.6%.
+82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 4.9%.
 82: 
-82: NOTE: 5.3 % of the available CPU time was lost due to load imbalance
-82:       in the domain decomposition.
-82:       You can consider manually changing the decomposition (option -dd);
-82:       e.g. by using fewer domains along the box dimension in which there is
-82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 26 % of the run time was spent communicating energies,
+82: NOTE: 11 % of the run time was spent in domain decomposition,
+82:       5 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
+82: 
+82: NOTE: 27 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.9
+82:        Time:        0.002        0.001      192.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1209.382        0.020
+82: Performance:     1152.051        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 82: 
@@ -98028,11 +98047,11 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 11.1%.
-82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 5.4%.
+82:  Average load imbalance: 12.9%.
+82:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 5.5%.
 82: 
-82: NOTE: 5.4 % of the available CPU time was lost due to load imbalance
+82: NOTE: 5.5 % of the available CPU time was lost due to load imbalance
 82:       in the domain decomposition.
 82:       You can consider manually changing the decomposition (option -dd);
 82:       e.g. by using fewer domains along the box dimension in which there is
@@ -98042,9 +98061,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.9
+82:        Time:        0.002        0.001      192.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1207.131        0.020
+82: Performance:     1192.181        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 82: 
@@ -98106,26 +98125,26 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 12.3%.
-82:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 5.4%.
+82:  Average load imbalance: 10.9%.
+82:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 5.2%.
 82: 
-82: NOTE: 5.4 % of the available CPU time was lost due to load imbalance
+82: NOTE: 5.2 % of the available CPU time was lost due to load imbalance
 82:       in the domain decomposition.
 82:       You can consider manually changing the decomposition (option -dd);
 82:       e.g. by using fewer domains along the box dimension in which there is
 82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 26 % of the run time was spent communicating energies,
+82: NOTE: 28 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.0
+82:        Time:        0.002        0.001      192.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1238.684        0.019
+82: Performance:     1209.976        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (848 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (807 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -98184,19 +98203,19 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.6%.
-82:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 9.1%.
+82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 4.4%.
 82: 
 82: 
-82: NOTE: 31 % of the run time was spent communicating energies,
+82: NOTE: 21 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      191.7
+82:        Time:        0.003        0.001      193.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:      651.226        0.037
+82: Performance:     1054.625        0.023
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -98254,19 +98273,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.3%.
-82:  The balanceable part of the MD step is 34%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 17.1%.
+82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 7.6%.
 82: 
+82: NOTE: 7.6 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 44 % of the run time was spent communicating energies,
+82: NOTE: 23 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.1
+82:        Time:        0.003        0.001      193.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1271.274        0.019
+82: Performance:     1083.562        0.022
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -98326,19 +98350,28 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.8%.
-82:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 12.8%.
+82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 5.7%.
+82: 
+82: NOTE: 5.7 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
+82: NOTE: 10 % of the run time was spent in domain decomposition,
+82:       5 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
-82: NOTE: 28 % of the run time was spent communicating energies,
+82: NOTE: 24 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      189.0
+82:        Time:        0.002        0.001      192.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1918.889        0.013
+82: Performance:     1283.591        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -98400,18 +98433,27 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 7.3%.
-82:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 3.2%.
+82:  Average load imbalance: 13.6%.
+82:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 5.6%.
+82: 
+82: NOTE: 5.6 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
+82: NOTE: 10 % of the run time was spent in domain decomposition,
+82:       7 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
-82: NOTE: 28 % of the run time was spent communicating energies,
+82: NOTE: 22 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.1
+82:        Time:        0.002        0.001      192.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1601.818        0.015
+82: Performance:     1153.345        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 82: 
@@ -98473,23 +98515,23 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 12.6%.
+82:  Average load imbalance: 13.5%.
 82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 5.6%.
+82:  Part of the total run time spent waiting due to load imbalance: 6.1%.
 82: 
-82: NOTE: 5.6 % of the available CPU time was lost due to load imbalance
+82: NOTE: 6.1 % of the available CPU time was lost due to load imbalance
 82:       in the domain decomposition.
 82:       You can consider manually changing the decomposition (option -dd);
 82:       e.g. by using fewer domains along the box dimension in which there is
 82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 25 % of the run time was spent communicating energies,
+82: NOTE: 26 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.2
+82:        Time:        0.002        0.001      192.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1233.599        0.019
+82: Performance:     1174.901        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 82: 
@@ -98551,21 +98593,30 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 12.2%.
-82:  The balanceable part of the MD step is 25%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 3.1%.
+82:  Average load imbalance: 13.1%.
+82:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 5.7%.
+82: 
+82: NOTE: 5.7 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
+82: NOTE: 10 % of the run time was spent in domain decomposition,
+82:       5 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
-82: NOTE: 43 % of the run time was spent communicating energies,
+82: NOTE: 24 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      194.0
+82:        Time:        0.002        0.001      189.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:      945.819        0.025
+82: Performance:     1205.124        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (967 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (808 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -98618,10 +98669,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 9 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      191.4
+82:        Time:        0.002        0.001      193.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:      647.665        0.037
+82: Performance:     1146.904        0.021
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -98673,13 +98727,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: NOTE: 9 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.0
+82:        Time:        0.002        0.001      192.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1380.989        0.017
+82: Performance:     1217.148        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -98745,9 +98799,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.4
+82:        Time:        0.002        0.001      192.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1326.999        0.018
+82: Performance:     1407.171        0.017
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -98810,10 +98864,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 6 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.4
+82:        Time:        0.002        0.001      192.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1425.568        0.017
+82: Performance:     1343.641        0.018
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: 
@@ -98876,13 +98933,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 5 % of the run time was spent communicating energies,
+82: NOTE: 6 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.6
+82:        Time:        0.002        0.001      191.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1225.745        0.020
+82: Performance:     1375.440        0.017
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: 
@@ -98949,12 +99006,12 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.0
+82:        Time:        0.002        0.001      191.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1310.068        0.018
+82: Performance:     1301.901        0.018
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (912 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (810 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -99007,13 +99064,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 6 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      192.5
+82:        Time:        0.003        0.001      193.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1112.623        0.022
+82: Performance:     1051.834        0.023
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -99065,13 +99122,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 6 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.9
+82:        Time:        0.002        0.001      192.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1641.512        0.015
+82: Performance:     1182.456        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -99125,13 +99182,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 6 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.1
+82:        Time:        0.002        0.001      192.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1697.835        0.014
+82: Performance:     1278.795        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -99186,13 +99243,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 7 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.4
+82:        Time:        0.002        0.001      192.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1339.988        0.018
+82: Performance:     1146.264        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: 
@@ -99247,13 +99304,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 7 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.3
+82:        Time:        0.002        0.001      193.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1165.234        0.021
+82: Performance:     1288.423        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: 
@@ -99308,16 +99365,16 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 5 % of the run time was spent communicating energies,
+82: NOTE: 9 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      188.0
+82:        Time:        0.002        0.001      192.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:      834.769        0.029
+82: Performance:     1260.222        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (898 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (813 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -99374,9 +99431,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      192.8
+82:        Time:        0.002        0.001      193.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1108.120        0.022
+82: Performance:     1139.901        0.021
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -99428,13 +99485,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.1
+82:        Time:        0.002        0.001      192.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1272.324        0.019
+82: Performance:     1227.577        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -99492,9 +99549,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.4
+82:        Time:        0.002        0.001      192.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1311.183        0.018
+82: Performance:     1309.789        0.018
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -99549,10 +99606,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      187.0
+82:        Time:        0.002        0.001      191.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1060.343        0.023
+82: Performance:     1299.429        0.018
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: 
@@ -99607,13 +99667,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 6 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.1
+82:        Time:        0.002        0.001      189.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1495.108        0.016
+82: Performance:     1211.404        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: 
@@ -99668,16 +99728,16 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 5 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.8
+82:        Time:        0.002        0.001      192.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1551.201        0.015
+82: Performance:     1234.217        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (925 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (810 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -99730,10 +99790,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      183.9
+82:        Time:        0.003        0.001      194.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1256.110        0.019
+82: Performance:     1065.570        0.023
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -99789,9 +99852,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      193.5
+82:        Time:        0.002        0.001      194.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1179.738        0.020
+82: Performance:     1157.028        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -99854,9 +99917,9 @@
 82: Writing final coordinates.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.6
+82:        Time:        0.002        0.001      193.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1246.075        0.019
+82: Performance:     1272.850        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -99920,9 +99983,9 @@
 82: Writing final coordinates.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.0
+82:        Time:        0.002        0.001      193.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1487.707        0.016
+82: Performance:     1334.473        0.018
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: 
@@ -99986,9 +100049,9 @@
 82: Writing final coordinates.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.0
+82:        Time:        0.002        0.001      192.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1355.615        0.018
+82: Performance:     1304.796        0.018
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: 
@@ -100052,12 +100115,12 @@
 82: Writing final coordinates.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.2
+82:        Time:        0.002        0.001      193.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1458.474        0.016
+82: Performance:     1244.313        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (898 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (803 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -100114,9 +100177,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      193.6
+82:        Time:        0.003        0.002      194.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1039.587        0.023
+82: Performance:      977.019        0.025
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -100172,9 +100235,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      192.4
+82:        Time:        0.003        0.001      193.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1090.274        0.022
+82: Performance:     1116.859        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -100228,10 +100291,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.0
+82:        Time:        0.003        0.001      193.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1711.989        0.014
+82: Performance:     1109.817        0.022
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -100286,13 +100352,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 6 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.8
+82:        Time:        0.003        0.001      193.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1416.066        0.017
+82: Performance:     1124.812        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: 
@@ -100347,13 +100413,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 6 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.7
+82:        Time:        0.002        0.001      193.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1385.337        0.017
+82: Performance:     1137.901        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: 
@@ -100408,16 +100474,16 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 6 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.9
+82:        Time:        0.003        0.001      193.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1324.859        0.018
+82: Performance:     1105.138        0.022
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (864 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (812 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -100470,10 +100536,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.1
+82:        Time:        0.003        0.001      194.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1338.532        0.018
+82: Performance:     1013.672        0.024
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -100525,13 +100594,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 6 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.5
+82:        Time:        0.002        0.001      193.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1451.943        0.017
+82: Performance:     1150.116        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -100585,13 +100654,10 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
-82:       you might want to increase some nst* mdp options
-82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.8
+82:        Time:        0.009        0.005      198.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1169.659        0.021
+82: Performance:      316.854        0.076
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -100650,9 +100716,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      192.5
+82:        Time:        0.003        0.001      193.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1067.047        0.022
+82: Performance:     1125.942        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: 
@@ -100707,10 +100773,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.0
+82:        Time:        0.002        0.001      193.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1585.534        0.015
+82: Performance:     1155.617        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: 
@@ -100765,13 +100834,16 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.9
+82:        Time:        0.002        0.001      192.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1722.520        0.014
+82: Performance:     1138.216        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (859 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (828 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -100830,19 +100902,19 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.8%.
-82:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.6%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 7.5%.
+82:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 4.1%.
 82: 
 82: 
-82: NOTE: 7 % of the run time was spent communicating energies,
+82: NOTE: 11 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      192.4
+82:        Time:        0.004        0.002      193.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:      912.816        0.026
+82: Performance:      731.488        0.033
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -100901,23 +100973,18 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 9.7%.
-82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 5.2%.
+82:  Average load imbalance: 9.8%.
+82:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 5.0%.
 82: 
-82: NOTE: 5.2 % of the available CPU time was lost due to load imbalance
-82:       in the domain decomposition.
-82:       You can consider manually changing the decomposition (option -dd);
-82:       e.g. by using fewer domains along the box dimension in which there is
-82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 10 % of the run time was spent communicating energies,
+82: NOTE: 11 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      192.1
+82:        Time:        0.004        0.002      192.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:      784.289        0.031
+82: Performance:      787.498        0.030
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -100985,16 +101052,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.8%.
-82:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 12.6%.
+82:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 6.2%.
+82: 
+82: NOTE: 6.2 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
+82: NOTE: 6 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.0
+82:        Time:        0.003        0.002      192.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1308.537        0.018
+82: Performance:      913.222        0.026
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -101064,20 +101139,20 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 13.1%.
+82:  Average load imbalance: 13.8%.
 82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 6.0%.
+82:  Part of the total run time spent waiting due to load imbalance: 6.3%.
 82: 
-82: NOTE: 6.0 % of the available CPU time was lost due to load imbalance
+82: NOTE: 6.3 % of the available CPU time was lost due to load imbalance
 82:       in the domain decomposition.
 82:       You can consider manually changing the decomposition (option -dd);
 82:       e.g. by using fewer domains along the box dimension in which there is
 82:       considerable inhomogeneity in the simulated system.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      190.8
+82:        Time:        0.003        0.002      191.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:      891.161        0.027
+82: Performance:      912.275        0.026
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 82: 
@@ -101146,16 +101221,21 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.0%.
-82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 13.1%.
+82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 5.9%.
 82: 
+82: NOTE: 5.9 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.0
+82:        Time:        0.003        0.002      192.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1266.439        0.019
+82: Performance:      948.659        0.025
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 82: 
@@ -101224,19 +101304,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.6%.
-82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 13.2%.
+82:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 6.2%.
 82: 
+82: NOTE: 6.2 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.7
+82:        Time:        0.003        0.002      191.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1125.120        0.021
+82: Performance:      975.936        0.025
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (870 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (814 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -101296,18 +101381,18 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 7.6%.
-82:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 4.1%.
+82:  Average load imbalance: 8.6%.
+82:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 4.7%.
 82: 
 82: 
 82: NOTE: 9 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      193.2
+82:        Time:        0.004        0.002      193.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:      708.155        0.034
+82: Performance:      767.054        0.031
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -101366,18 +101451,23 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 8.6%.
-82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 4.6%.
+82:  Average load imbalance: 9.7%.
+82:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 5.2%.
 82: 
+82: NOTE: 5.2 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 10 % of the run time was spent communicating energies,
+82: NOTE: 11 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      192.3
+82:        Time:        0.003        0.002      193.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:      753.313        0.032
+82: Performance:      821.248        0.029
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -101438,23 +101528,18 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 9.7%.
-82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 5.2%.
+82:  Average load imbalance: 10.0%.
+82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 4.8%.
 82: 
-82: NOTE: 5.2 % of the available CPU time was lost due to load imbalance
-82:       in the domain decomposition.
-82:       You can consider manually changing the decomposition (option -dd);
-82:       e.g. by using fewer domains along the box dimension in which there is
-82:       considerable inhomogeneity in the simulated system.
 82: 
 82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      191.5
+82:        Time:        0.004        0.002      193.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:      800.285        0.030
+82: Performance:      757.621        0.032
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -101516,18 +101601,23 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 6.3%.
-82:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 3.5%.
+82:  Average load imbalance: 9.7%.
+82:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 5.1%.
 82: 
+82: NOTE: 5.1 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 7 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.005        0.003      189.1
+82:        Time:        0.003        0.002      192.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:      543.382        0.044
+82: Performance:      810.498        0.030
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: 
@@ -101588,19 +101678,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.1%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 10.4%.
 82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  Part of the total run time spent waiting due to load imbalance: 5.5%.
 82: 
+82: NOTE: 5.5 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 5 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.3
+82:        Time:        0.004        0.002      192.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1134.234        0.021
+82: Performance:      790.326        0.030
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: 
@@ -101661,22 +101756,22 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.7%.
-82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.4%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 8.5%.
+82:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 4.4%.
 82: 
 82: 
-82: NOTE: 6 % of the run time was spent communicating energies,
+82: NOTE: 9 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      190.6
+82:        Time:        0.003        0.002      192.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1028.737        0.023
+82: Performance:      810.498        0.030
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (986 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (815 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -101733,9 +101828,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      191.7
+82:        Time:        0.004        0.002      192.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:      721.254        0.033
+82: Performance:      724.350        0.033
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -101791,9 +101886,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      190.9
+82:        Time:        0.003        0.002      191.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:      810.925        0.030
+82: Performance:      831.557        0.029
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -101859,9 +101954,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      190.7
+82:        Time:        0.003        0.002      191.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:      846.584        0.028
+82: Performance:      877.015        0.027
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -101928,9 +102023,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      190.4
+82:        Time:        0.003        0.002      191.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:      825.706        0.029
+82: Performance:      880.966        0.027
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 82: 
@@ -101997,9 +102092,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      190.3
+82:        Time:        0.003        0.002      191.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:      871.309        0.028
+82: Performance:      916.073        0.026
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 82: 
@@ -102066,12 +102161,12 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      190.6
+82:        Time:        0.003        0.002      191.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:      825.540        0.029
+82: Performance:      819.664        0.029
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (853 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (810 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -102128,9 +102223,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      191.0
+82:        Time:        0.004        0.002      192.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:      718.353        0.033
+82: Performance:      719.317        0.033
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -102182,13 +102277,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: NOTE: 9 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      191.2
+82:        Time:        0.004        0.002      191.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:      762.827        0.031
+82: Performance:      786.342        0.031
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -102246,9 +102341,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      189.3
+82:        Time:        0.003        0.002      191.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:      838.347        0.029
+82: Performance:      820.811        0.029
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -102303,10 +102398,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      186.3
+82:        Time:        0.003        0.002      190.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1078.158        0.022
+82: Performance:      806.466        0.030
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 82: 
@@ -102361,10 +102459,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      187.8
+82:        Time:        0.004        0.002      191.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1097.558        0.022
+82: Performance:      786.995        0.030
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 82: 
@@ -102419,19 +102520,22 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      187.7
+82:        Time:        0.003        0.002      190.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1138.847        0.021
+82: Performance:      825.153        0.029
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (956 ms)
-82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (11737 ms total)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (809 ms)
+82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10613 ms total)
 82: 
 82: [----------] Global test environment tear-down
-82: [==========] 13 tests from 1 test suite ran. (11751 ms total)
+82: [==========] 13 tests from 1 test suite ran. (10627 ms total)
 82: [  PASSED  ] 13 tests.
-82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ...   Passed   11.77 sec
+82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ...   Passed   10.65 sec
 test 83
       Start 83: MdrunFEPTests
 
@@ -102485,7 +102589,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to 2069806575
+83: Setting the LD random seed to 1173190143
 83: 
 83: Generated 153 of the 153 non-bonded parameter combinations
 83: 
@@ -102524,12 +102628,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.097        0.048      199.8
+83:        Time:        0.096        0.048      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:       37.530        0.639
+83: Performance:       37.700        0.637
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         trr version: GMX_trn_file (single precision)
-83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9855 ms)
+83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9873 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]:
@@ -102574,7 +102678,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to -16913
+83: Setting the LD random seed to -81003379
 83: 
 83: Generated 153 of the 153 non-bonded parameter combinations
 83: 
@@ -102613,11 +102717,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.080        0.040      199.8
+83:        Time:        0.091        0.046      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:       45.296        0.530
+83: Performance:       39.817        0.603
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (115 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (120 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]:
@@ -102670,7 +102774,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to -1216348162
+83: Setting the LD random seed to -593117253
 83: 
 83: Generated 153 of the 153 non-bonded parameter combinations
 83: 
@@ -102709,11 +102813,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.067        0.033      199.6
+83:        Time:        0.067        0.034      199.7
 83:                  (ns/day)    (hour/ns)
-83: Performance:       54.304        0.442
+83: Performance:       53.825        0.446
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (115 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (108 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]:
@@ -102752,7 +102856,7 @@
 83:   neutralize your system with counter ions, possibly in combination with a
 83:   physiological salt concentration.
 83: 
-83: Setting the LD random seed to -608458785
+83: Setting the LD random seed to -311448099
 83: 
 83: Generated 171 of the 171 non-bonded parameter combinations
 83: 
@@ -102835,11 +102939,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.084        0.042      199.7
+83:        Time:        0.082        0.041      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:       43.012        0.558
+83: Performance:       44.043        0.545
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12228 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12208 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]:
@@ -102878,7 +102982,7 @@
 83:   neutralize your system with counter ions, possibly in combination with a
 83:   physiological salt concentration.
 83: 
-83: Setting the LD random seed to -202989577
+83: Setting the LD random seed to -356705554
 83: 
 83: Generated 190 of the 190 non-bonded parameter combinations
 83: 
@@ -102965,9 +103069,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.080        0.040      199.7
+83:        Time:        0.080        0.040      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:       45.327        0.529
+83: Performance:       45.415        0.528
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (55 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s
@@ -103019,7 +103123,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 100 steps,      0.1 ps.
-83: Setting the LD random seed to -136328261
+83: Setting the LD random seed to -134236417
 83: 
 83: Generated 153 of the 153 non-bonded parameter combinations
 83: 
@@ -103058,11 +103162,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.307        0.154      199.9
+83:        Time:        0.288        0.144      199.9
 83:                  (ns/day)    (hour/ns)
-83: Performance:       56.744        0.423
+83: Performance:       60.648        0.396
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Reading energy frame     30 time    0.030         
Reading energy frame     40 time    0.040         
Reading energy frame     50 time    0.050         
Reading energy frame     60 time    0.060         
Reading energy frame     70 time    0.070         
Reading energy frame     80 time    0.080         
Reading energy frame     90 time    0.090         
Reading energy frame    100 time    0.100         
Last energy frame read 100 time    0.100         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (231 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Reading energy frame     30 time    0.030         
Reading energy frame     40 time    0.040         
Reading energy frame     50 time    0.050         
Reading energy frame     60 time    0.060         
Reading energy frame     70 time    0.070         
Reading energy frame     80 time    0.080         
Reading energy frame     90 time    0.090         
Reading energy frame    100 time    0.100         
Last energy frame read 100 time    0.100         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (221 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s
 83: 
 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]:
@@ -103142,7 +103246,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to -541098114
+83: Setting the LD random seed to -44638881
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -103179,11 +103283,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.128        0.064      199.8
+83:        Time:        0.127        0.063      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:       28.269        0.849
+83: Performance:       28.637        0.838
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (139 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (138 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s
 83: 
 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]:
@@ -103269,7 +103373,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to 2038300573
+83: Setting the LD random seed to -81924
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -103306,11 +103410,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.130        0.065      199.8
+83:        Time:        0.123        0.062      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:       27.812        0.863
+83: Performance:       29.416        0.816
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (141 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (137 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s
 83: 
 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]:
@@ -103350,7 +103454,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to 2033939455
+83: Setting the LD random seed to -277443074
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -103387,11 +103491,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.038        0.019      199.4
+83:        Time:        0.038        0.019      199.5
 83:                  (ns/day)    (hour/ns)
-83: Performance:       94.326        0.254
+83: Performance:       95.958        0.250
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (91 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (90 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s
 83: 
 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]:
@@ -103429,11 +103533,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.038        0.019      199.2
+83:        Time:        0.037        0.018      199.4
 83:                  (ns/day)    (hour/ns)
-83: Performance:       96.022        0.250
+83: Performance:       98.568        0.243
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Setting the LD random seed to -572531729
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Setting the LD random seed to -36044929
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -103466,7 +103570,7 @@
 83: Estimate for the relative computational load of the PME mesh part: 0.90
 83: 
 83: This run will generate roughly 0 Mb of data
-83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (91 ms)
+83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (90 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]:
@@ -103514,7 +103618,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to 1453323903
+83: Setting the LD random seed to -1111531546
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -103551,11 +103655,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.093        0.046      199.8
+83:        Time:        0.090        0.045      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:       39.127        0.613
+83: Performance:       40.152        0.598
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (121 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (119 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]:
@@ -103603,7 +103707,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to -75800612
+83: Setting the LD random seed to -537166177
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -103640,17 +103744,17 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.043        0.021      199.3
+83:        Time:        0.042        0.021      199.5
 83:                  (ns/day)    (hour/ns)
-83: Performance:       84.741        0.283
+83: Performance:       86.919        0.276
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (94 ms)
-83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (23279 ms total)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (93 ms)
+83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (23257 ms total)
 83: 
 83: [----------] Global test environment tear-down
-83: [==========] 12 tests from 1 test suite ran. (23286 ms total)
+83: [==========] 12 tests from 1 test suite ran. (23271 ms total)
 83: [  PASSED  ] 12 tests.
-83/87 Test #83: MdrunFEPTests .............................   Passed   23.30 sec
+83/87 Test #83: MdrunFEPTests .............................   Passed   23.29 sec
 test 84
       Start 84: MdrunPullTests
 
@@ -103710,11 +103814,11 @@
 84:       you might want to increase nstlist (this has no effect on accuracy)
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.037        0.019      199.4
+84:        Time:        0.038        0.019      199.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:       97.620        0.246
+84: Performance:       96.411        0.249
 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (208 ms)
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (201 ms)
 84: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/1
 84: Generating 1-4 interactions: fudge = 0.5
 84: Pull group 1 'r_1' has 3 atoms
@@ -103761,15 +103865,15 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 16 % of the run time was spent in pair search,
+84: NOTE: 17 % of the run time was spent in pair search,
 84:       you might want to increase nstlist (this has no effect on accuracy)
 84: 
 84:                Core t (s)   Wall t (s)        (%)
 84:        Time:        0.035        0.018      199.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:      102.589        0.234
+84: Performance:      102.173        0.235
 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (176 ms)
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (170 ms)
 84: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/2
 84: Generating 1-4 interactions: fudge = 0.5
 84: Pull group 1 'r_1' has 3 atoms
@@ -103825,9 +103929,9 @@
 84:                Core t (s)   Wall t (s)        (%)
 84:        Time:        0.035        0.018      199.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:      102.615        0.234
+84: Performance:      102.188        0.235
 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (157 ms)
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (153 ms)
 84: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/3
 84: Generating 1-4 interactions: fudge = 0.5
 84: Pull group 1 'r_1' has 3 atoms
@@ -103876,21 +103980,21 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 16 % of the run time was spent in pair search,
+84: NOTE: 17 % of the run time was spent in pair search,
 84:       you might want to increase nstlist (this has no effect on accuracy)
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.035        0.018      198.9
+84:        Time:        0.035        0.018      199.3
 84:                  (ns/day)    (hour/ns)
-84: Performance:      102.708        0.234
+84: Performance:      102.451        0.234
 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (158 ms)
-84: [----------] 4 tests from PullTest/PullIntegrationTest (701 ms total)
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (155 ms)
+84: [----------] 4 tests from PullTest/PullIntegrationTest (680 ms total)
 84: 
 84: [----------] Global test environment tear-down
-84: [==========] 4 tests from 1 test suite ran. (715 ms total)
+84: [==========] 4 tests from 1 test suite ran. (694 ms total)
 84: [  PASSED  ] 4 tests.
-84/87 Test #84: MdrunPullTests ............................   Passed    0.74 sec
+84/87 Test #84: MdrunPullTests ............................   Passed    0.72 sec
 test 85
       Start 85: MdrunRotationTests
 
@@ -103933,7 +104037,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -291074
+85: Setting the LD random seed to 2137522038
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -103950,9 +104054,9 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.007        0.003      195.8
+85:        Time:        0.007        0.004      195.8
 85:                  (ns/day)    (hour/ns)
-85: Performance:     1306.536        0.018
+85: Performance:     1277.744        0.019
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
@@ -103989,7 +104093,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -637796521
+85: Setting the LD random seed to -67216653
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -104006,13 +104110,13 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      191.3
+85:        Time:        0.003        0.002      193.6
 85:                  (ns/day)    (hour/ns)
-85: Performance:     3478.067        0.007
+85: Performance:     2548.576        0.009
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (10 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (11 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2
 85: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -104045,7 +104149,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -1610616969
+85: Setting the LD random seed to -2294105
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -104062,13 +104166,13 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      191.4
+85:        Time:        0.002        0.001      192.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:     3696.385        0.006
+85: Performance:     3585.268        0.007
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (9 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (10 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3
 85: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -104101,7 +104205,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -940053103
+85: Setting the LD random seed to 2092394463
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -104118,13 +104222,13 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.003        0.002      193.3
+85:        Time:        0.002        0.001      191.9
 85:                  (ns/day)    (hour/ns)
-85: Performance:     2987.344        0.008
+85: Performance:     3951.388        0.006
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (8 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (9 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4
 85: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -104157,7 +104261,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -84803733
+85: Setting the LD random seed to -17367041
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -104174,9 +104278,9 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.003        0.001      193.1
+85:        Time:        0.002        0.001      191.9
 85:                  (ns/day)    (hour/ns)
-85: Performance:     3289.260        0.007
+85: Performance:     4237.501        0.006
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
@@ -104213,7 +104317,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -1297371570
+85: Setting the LD random seed to -12591621
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -104230,9 +104334,9 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      193.0
+85:        Time:        0.002        0.001      191.8
 85:                  (ns/day)    (hour/ns)
-85: Performance:     3700.014        0.006
+85: Performance:     4494.197        0.005
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
@@ -104269,7 +104373,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -1157878281
+85: Setting the LD random seed to 868073279
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -104286,9 +104390,9 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      192.3
+85:        Time:        0.002        0.001      192.6
 85:                  (ns/day)    (hour/ns)
-85: Performance:     4300.358        0.006
+85: Performance:     4472.862        0.005
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
@@ -104325,7 +104429,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -272785921
+85: Setting the LD random seed to -282102057
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -104342,13 +104446,13 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      192.2
+85:        Time:        0.002        0.001      193.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:     4640.278        0.005
+85: Performance:     4517.902        0.005
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (6 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (7 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8
 85: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -104381,7 +104485,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to 2146957303
+85: Setting the LD random seed to -239281045
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -104398,13 +104502,13 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.004        0.002      195.7
+85:        Time:        0.004        0.002      196.7
 85:                  (ns/day)    (hour/ns)
-85: Performance:     2350.526        0.010
+85: Performance:     1992.195        0.012
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (7 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (8 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9
 85: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -104437,7 +104541,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -1108878369
+85: Setting the LD random seed to 2117966847
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -104454,9 +104558,9 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.003        0.002      195.9
+85:        Time:        0.004        0.002      196.6
 85:                  (ns/day)    (hour/ns)
-85: Performance:     2521.296        0.010
+85: Performance:     2069.196        0.012
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
@@ -104493,7 +104597,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -8541363
+85: Setting the LD random seed to -67372567
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -104509,13 +104613,10 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 13 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.004        0.002      196.3
+85:        Time:        0.004        0.002      197.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:     2276.141        0.011
+85: Performance:     1970.529        0.012
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
@@ -104552,7 +104653,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to 2105473943
+85: Setting the LD random seed to -1948091297
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -104569,19 +104670,19 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.004        0.002      196.5
+85:        Time:        0.004        0.002      196.7
 85:                  (ns/day)    (hour/ns)
-85: Performance:     2125.922        0.011
+85: Performance:     1989.460        0.012
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
 85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (7 ms)
-85: [----------] 12 tests from RotationWorks/RotationTest (106 ms total)
+85: [----------] 12 tests from RotationWorks/RotationTest (110 ms total)
 85: 
 85: [----------] Global test environment tear-down
-85: [==========] 12 tests from 1 test suite ran. (121 ms total)
+85: [==========] 12 tests from 1 test suite ran. (125 ms total)
 85: [  PASSED  ] 12 tests.
-85/87 Test #85: MdrunRotationTests ........................   Passed    0.14 sec
+85/87 Test #85: MdrunRotationTests ........................   Passed    0.15 sec
 test 86
       Start 86: MdrunSimulatorComparison
 
@@ -104662,18 +104763,18 @@
 87: 
 87: Dynamic load balancing report:
 87:  DLB was off during the run due to low measured imbalance.
-87:  Average load imbalance: 1.6%.
+87:  Average load imbalance: 0.9%.
 87:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-87:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+87:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 87: 
 87: 
 87: NOTE: 38 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.006        0.003      194.0
+87:        Time:        0.006        0.003      194.2
 87:                  (ns/day)    (hour/ns)
-87: Performance:      238.955        0.100
+87: Performance:      263.395        0.091
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: trr version: GMX_trn_file (single precision)
@@ -104732,23 +104833,23 @@
 87: 
 87: Dynamic load balancing report:
 87:  DLB was off during the run due to low measured imbalance.
-87:  Average load imbalance: 3.8%.
+87:  Average load imbalance: 1.5%.
 87:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-87:  Part of the total run time spent waiting due to load imbalance: 1.6%.
+87:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 87: 
 87: 
-87: NOTE: 29 % of the run time was spent communicating energies,
+87: NOTE: 28 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.004        0.002      188.5
+87:        Time:        0.003        0.002      189.6
 87:                  (ns/day)    (hour/ns)
-87: Performance:      406.949        0.059
+87: Performance:      468.134        0.051
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (13 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (10 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]:
@@ -104802,23 +104903,23 @@
 87: 
 87: Dynamic load balancing report:
 87:  DLB was off during the run due to low measured imbalance.
-87:  Average load imbalance: 3.7%.
-87:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-87:  Part of the total run time spent waiting due to load imbalance: 1.6%.
+87:  Average load imbalance: 1.6%.
+87:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+87:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 87: 
 87: 
-87: NOTE: 31 % of the run time was spent communicating energies,
+87: NOTE: 26 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.004        0.002      190.7
+87:        Time:        0.003        0.002      188.8
 87:                  (ns/day)    (hour/ns)
-87: Performance:      362.086        0.066
+87: Performance:      516.631        0.046
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (12 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (10 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]:
@@ -104878,13 +104979,13 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 28 % of the run time was spent communicating energies,
+87: NOTE: 34 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      188.1
+87:        Time:        0.004        0.002      192.5
 87:                  (ns/day)    (hour/ns)
-87: Performance:      606.958        0.040
+87: Performance:      414.684        0.058
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
@@ -104949,18 +105050,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 27 % of the run time was spent communicating energies,
+87: NOTE: 30 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      188.6
+87:        Time:        0.003        0.001      191.0
 87:                  (ns/day)    (hour/ns)
-87: Performance:      697.123        0.034
+87: Performance:      530.885        0.045
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (19 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (20 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]:
@@ -105020,13 +105121,13 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 27 % of the run time was spent communicating energies,
+87: NOTE: 26 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      189.4
+87:        Time:        0.002        0.001      189.7
 87:                  (ns/day)    (hour/ns)
-87: Performance:      728.662        0.033
+87: Performance:      743.275        0.032
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
@@ -105096,13 +105197,13 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 24 % of the run time was spent communicating energies,
+87: NOTE: 26 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      190.4
+87:        Time:        0.002        0.001      190.6
 87:                  (ns/day)    (hour/ns)
-87: Performance:      784.767        0.031
+87: Performance:      768.133        0.031
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
@@ -105172,13 +105273,13 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 27 % of the run time was spent communicating energies,
+87: NOTE: 24 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      192.0
+87:        Time:        0.002        0.001      189.9
 87:                  (ns/day)    (hour/ns)
-87: Performance:      646.993        0.037
+87: Performance:      821.638        0.029
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
@@ -105248,13 +105349,13 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 23 % of the run time was spent communicating energies,
+87: NOTE: 27 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      190.3
+87:        Time:        0.002        0.001      191.1
 87:                  (ns/day)    (hour/ns)
-87: Performance:      836.601        0.029
+87: Performance:      749.337        0.032
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
@@ -105313,24 +105414,18 @@
 87: 
 87: Dynamic load balancing report:
 87:  DLB was off during the run due to low measured imbalance.
-87:  Average load imbalance: 12.2%.
+87:  Average load imbalance: 11.4%.
 87:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-87:  Part of the total run time spent waiting due to load imbalance: 5.3%.
+87:  Part of the total run time spent waiting due to load imbalance: 5.0%.
 87: 
-87: NOTE: 5.3 % of the available CPU time was lost due to load imbalance
-87:       in the domain decomposition.
-87:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
-87:       You can also consider manually changing the decomposition (option -dd);
-87:       e.g. by using fewer domains along the box dimension in which there is
-87:       considerable inhomogeneity in the simulated system.
 87: 
-87: NOTE: 24 % of the run time was spent communicating energies,
+87: NOTE: 23 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      191.3
+87:        Time:        0.002        0.001      192.0
 87:                  (ns/day)    (hour/ns)
-87: Performance:      714.299        0.034
+87: Performance:      757.341        0.032
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
@@ -105388,24 +105483,28 @@
 87: 
 87: Dynamic load balancing report:
 87:  DLB was off during the run due to low measured imbalance.
-87:  Average load imbalance: 12.7%.
-87:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-87:  Part of the total run time spent waiting due to load imbalance: 5.7%.
+87:  Average load imbalance: 11.5%.
+87:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+87:  Part of the total run time spent waiting due to load imbalance: 5.1%.
 87: 
-87: NOTE: 5.7 % of the available CPU time was lost due to load imbalance
+87: NOTE: 5.1 % of the available CPU time was lost due to load imbalance
 87:       in the domain decomposition.
 87:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 87:       You can also consider manually changing the decomposition (option -dd);
 87:       e.g. by using fewer domains along the box dimension in which there is
 87:       considerable inhomogeneity in the simulated system.
 87: 
+87: NOTE: 13 % of the run time was spent in domain decomposition,
+87:       3 % of the run time was spent in pair search,
+87:       you might want to increase nstlist (this has no effect on accuracy)
+87: 
 87: NOTE: 23 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      191.7
+87:        Time:        0.002        0.001      192.0
 87:                  (ns/day)    (hour/ns)
-87: Performance:      670.468        0.036
+87: Performance:      685.403        0.035
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
@@ -105476,9 +105575,9 @@
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      190.8
+87:        Time:        0.002        0.001      191.2
 87:                  (ns/day)    (hour/ns)
-87: Performance:      779.422        0.031
+87: Performance:      770.674        0.031
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
@@ -105549,7 +105648,7 @@
 87:                Core t (s)   Wall t (s)        (%)
 87:        Time:        0.002        0.001      191.0
 87:                  (ns/day)    (hour/ns)
-87: Performance:      715.710        0.034
+87: Performance:      736.561        0.033
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
@@ -105616,18 +105715,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 22 % of the run time was spent communicating energies,
+87: NOTE: 24 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      190.8
+87:        Time:        0.002        0.001      191.6
 87:                  (ns/day)    (hour/ns)
-87: Performance:      651.451        0.037
+87: Performance:      711.339        0.034
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (17 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (16 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]:
@@ -105687,13 +105786,13 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 24 % of the run time was spent communicating energies,
+87: NOTE: 23 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      191.4
+87:        Time:        0.002        0.001      190.2
 87:                  (ns/day)    (hour/ns)
-87: Performance:      670.055        0.036
+87: Performance:      686.052        0.035
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
@@ -105764,9 +105863,9 @@
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      191.1
+87:        Time:        0.002        0.001      192.1
 87:                  (ns/day)    (hour/ns)
-87: Performance:      823.609        0.029
+87: Performance:      805.207        0.030
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
@@ -105831,13 +105930,13 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 24 % of the run time was spent communicating energies,
+87: NOTE: 23 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      190.9
+87:        Time:        0.002        0.001      192.1
 87:                  (ns/day)    (hour/ns)
-87: Performance:      822.881        0.029
+87: Performance:      718.548        0.033
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
@@ -105902,13 +106001,13 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 23 % of the run time was spent communicating energies,
+87: NOTE: 24 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      185.3
+87:        Time:        0.002        0.001      191.4
 87:                  (ns/day)    (hour/ns)
-87: Performance:      734.487        0.033
+87: Performance:      803.125        0.030
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
@@ -105989,9 +106088,9 @@
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      191.2
+87:        Time:        0.002        0.001      191.3
 87:                  (ns/day)    (hour/ns)
-87: Performance:      821.121        0.029
+87: Performance:      827.685        0.029
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
@@ -106056,22 +106155,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 11 % of the run time was spent in domain decomposition,
-87:       2 % of the run time was spent in pair search,
-87:       you might want to increase nstlist (this has no effect on accuracy)
-87: 
-87: NOTE: 22 % of the run time was spent communicating energies,
+87: NOTE: 24 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      191.7
+87:        Time:        0.002        0.001      191.4
 87:                  (ns/day)    (hour/ns)
-87: Performance:      726.552        0.033
+87: Performance:      792.105        0.030
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (26 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (25 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]:
@@ -106131,13 +106226,13 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 23 % of the run time was spent communicating energies,
+87: NOTE: 24 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      191.0
+87:        Time:        0.002        0.001      190.6
 87:                  (ns/day)    (hour/ns)
-87: Performance:      803.521        0.030
+87: Performance:      829.368        0.029
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 87: 
@@ -106155,25 +106250,25 @@
 87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35
 87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms)
-87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (364 ms total)
+87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (355 ms total)
 87: 
 87: [----------] Global test environment tear-down
-87: [==========] 37 tests from 2 test suites ran. (379 ms total)
+87: [==========] 37 tests from 2 test suites ran. (369 ms total)
 87: [  PASSED  ] 37 tests.
-87/87 Test #87: MdrunVirtualSiteTests .....................   Passed    0.40 sec
+87/87 Test #87: MdrunVirtualSiteTests .....................   Passed    0.39 sec
 
 100% tests passed, 0 tests failed out of 87
 
 Label Time Summary:
-GTest              = 959.18 sec*proc (85 tests)
-IntegrationTest    = 908.89 sec*proc (28 tests)
-MpiTest            = 740.94 sec*proc (21 tests)
-QuickGpuTest       = 134.27 sec*proc (20 tests)
-SlowGpuTest        = 811.87 sec*proc (14 tests)
-SlowTest           =  47.14 sec*proc (13 tests)
+GTest              = 832.13 sec*proc (85 tests)
+IntegrationTest    = 784.85 sec*proc (28 tests)
+MpiTest            = 647.40 sec*proc (21 tests)
+QuickGpuTest       =  72.35 sec*proc (20 tests)
+SlowGpuTest        = 746.78 sec*proc (14 tests)
+SlowTest           =  44.13 sec*proc (13 tests)
 UnitTest           =   3.15 sec*proc (44 tests)
 
-Total Test time (real) = 352.65 sec
+Total Test time (real) = 311.61 sec
 /usr/bin/make -j12 -C build/basic-dp tests
 make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.4 -B/build/reproducible-path/gromacs-2024.4/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0
@@ -106203,7 +106298,6 @@
 /usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
@@ -106211,86 +106305,87 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/energyreader.cpp
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/alignedallocator.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/awh_setup.cpp
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/energycomparison.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/arrayref.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/moduletest.cpp
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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+/usr/bin/make  -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1
-[ 68%] Built target utility-mpi-test
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test  ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/calcvir.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/tests/refdata_tests.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 68%] Built target testutils-mpi-test
-/usr/bin/make  -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color="
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/interactivetest.cpp.o -MF CMakeFiles/testutils-test.dir/interactivetest.cpp.o.d -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/tests/interactivetest.cpp
 /usr/bin/make  -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/bitmask32.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/bitmask64.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/tests/refdata_tests.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/calcvir.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test  ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 68%] Built target density_fitting_applied_forces-test
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-[ 68%] Built target mdrun_test_infrastructure
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/bonded.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constr.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/tests/testasserts_tests.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[ 68%] Built target applied_forces-test
+/usr/bin/make  -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 /usr/bin/make  -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test  ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4
-[ 68%] Built target colvars_applied_forces-test
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 /usr/bin/make  -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests/hashedmap.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 68%] Built target applied_forces-test
+[ 68%] Built target onlinehelp-test-shared
 /usr/bin/make  -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color="
@@ -106618,23 +106691,8 @@
 /usr/bin/make  -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/energydrifttracker.cpp
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-/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a
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@@ -106642,22 +106700,20 @@
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 /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp: In function 'std::pair<double, double> gmx::test::{anonymous}::combineLJParams(real, real, real, real, LJCombinationRule)':
 /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp:186:80: note: parameter passing for argument of type 'std::pair<double, double>' when C++17 is enabled changed to match C++14 in GCC 10.1
   186 |                                       const LJCombinationRule ljCombinationRule)
       |                                                                                ^
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 69%] Built target domdec-mpi-test
+[ 68%] Built target density_fitting_applied_forces-test
 /usr/bin/make  -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color="
@@ -106665,8 +106721,13 @@
 /usr/bin/make  -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests/fft.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test  ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/energydrifttracker.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 69%] Built target qmmm_applied_forces-test
+[ 68%] Built target colvars_applied_forces-test
 /usr/bin/make  -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color="
@@ -106674,12 +106735,12 @@
 /usr/bin/make  -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/clfftinitializer.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/path.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 69%] Built target domdec-test
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 /usr/bin/make  -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests/mockhardwaretopology.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 70%] Built target nbnxm-test
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmegathertest.cpp
+[ 69%] Built target domdec-mpi-test
 /usr/bin/make  -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color="
@@ -106733,10 +106773,13 @@
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/accessor_policy.cpp
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/coordinatetransformation.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/densityfit.cpp
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 72%] Built target listed_forces-test
+[ 70%] Built target fft-test
 /usr/bin/make  -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color="
@@ -106776,12 +106822,14 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/helpformat.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/layouts.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1
 /usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o"
 /usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 72%] Built target mdrunutility-test-shared
+[ 70%] Built target mdrunutility-test-shared
 /usr/bin/make  -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color="
@@ -106789,19 +106837,16 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/coordinatetransformation.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 72%] Built target gpu_utils-test
+[ 70%] Built target listed_forces-test
 /usr/bin/make  -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/friction_metric.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 73%] Built target utility-test
+[ 70%] Built target onlinehelp-test
 /usr/bin/make  -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color="
@@ -106820,10 +106875,17 @@
 /usr/bin/make  -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/exponentialdistribution.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 73%] Built target hardware-test
+[ 70%] Built target hardware-test
 /usr/bin/make  -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color="
@@ -106831,18 +106893,12 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 73%] Built target onlinehelp-test
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 /usr/bin/make  -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color="
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 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/tables/tests/splinetable.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/pbc.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 73%] Built target restraintpotential-test
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+[ 70%] Built target gpu_utils-test
 /usr/bin/make  -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color="
@@ -106861,40 +106928,21 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/dofit.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[ 70%] Built target restraintpotential-test
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-[ 73%] Built target mdspan-test
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/timing/tests/timing.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/seed.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/densityfittingforce.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/parrinellorahman.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 74%] Built target taskassignment-test
+[ 72%] Built target pbcutil-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/fixedcapacityvector.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp
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-[ 74%] Built target mdtypes-test
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 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color="
@@ -106926,14 +106984,15 @@
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 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/base.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 74%] Built target ewald-test
+[ 73%] Built target taskassignment-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 74%] Built target pbcutil-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/scalar.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/exclusionblocks.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/optionsassigner.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/gausstransform.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1
-[ 74%] Built target table-test
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lmuparser -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[ 73%] Built target pull-test
 /usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color="
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lmuparser -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/editconf.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test  ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 74%] Built target pull-test
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests/gmx_chi.cpp
+[ 73%] Built target ewald-test
 /usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/multipletimestepping.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/vectypes.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/idef.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 76%] Built target random-test
+[ 73%] Built target compat-test
 /usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color="
@@ -107003,53 +107061,54 @@
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 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1
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-/usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 76%] Built target gmxana-test
+[ 73%] Built target mdtypes-test
+/usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color="
+[ 73%] Built target pdb2gmx1-test
 /usr/bin/make  -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-[ 76%] Built target pdb2gmx1-test
+[ 73%] Built target pdb2gmx2-test
 /usr/bin/make  -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color="
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-/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector<double, std::allocator<double> > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)':
-/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair<double, double>' when C++17 is enabled changed to match C++14 in GCC 10.1
-  169 | std::vector<real> SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints)
-      |                   ^~~~~~~~~~~~
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/topsort.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/message_string_collector.cpp.o -MF CMakeFiles/utility-test.dir/message_string_collector.cpp.o.d -o CMakeFiles/utility-test.dir/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/message_string_collector.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 77%] Built target topology-test
+[ 74%] Built target energyanalysis-test
 /usr/bin/make  -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color="
@@ -107115,21 +107173,22 @@
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/timeunitmanager.cpp
-[ 77%] Built target energyanalysis-test
+[ 74%] Built target pdb2gmx3-test
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/outputadapters.cpp
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+[ 76%] Built target correlations-test
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 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color="
@@ -107137,29 +107196,24 @@
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 80%] Built target math-test
+[ 77%] Built target topology-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color="
@@ -107167,30 +107221,46 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/compressed_x_output.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 81%] Built target options-test
+[ 78%] Built target options-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color="
@@ -107198,14 +107268,35 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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+/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector<double, std::allocator<double> > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)':
+/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair<double, double>' when C++17 is enabled changed to match C++14 in GCC 10.1
+  169 | std::vector<real> SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints)
+      |                   ^~~~~~~~~~~~
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 85%] Built target mdlib-test
+[ 81%] Built target mdrun-modules-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1
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-[ 86%] Built target mdrun-modules-test
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[ 82%] Built target mdrun-output-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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@@ -107272,10 +107339,8 @@
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 86%] Built target tool-test
+[ 82%] Built target tool-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 86%] Built target mdrun-output-test
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/setstarttime.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/mimic.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectionoption.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 86%] Built target mdrun-single-rank-algorithms-test
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/timecontrol.cpp
+[ 82%] Built target mdrun-single-rank-algorithms-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color="
@@ -107328,12 +107402,21 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 86%] Built target mdrun-tpi-test
+[ 82%] Built target coordinateio-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color="
@@ -107341,12 +107424,22 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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+[ 84%] Built target simd-test
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@@ -107354,18 +107447,17 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/typetraits.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1
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-[ 88%] Built target mdrun-io-test
+[ 85%] Built target math-test
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 88%] Built target mdrun-mpi-test
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/fileioxdrserializer.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisimtest.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 89%] Built target mdrun-test
+[ 85%] Built target mdrun-multisim-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color="
@@ -107399,12 +107483,11 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/tngio.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/xvgio.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/toputils.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 89%] Built target mdrun-multisim-test
+[ 88%] Built target utility-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color="
@@ -107426,10 +107508,12 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/pull.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 89%] Built target mdrun-mpi-pme-test
+[ 89%] Built target mdrun-io-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color="
@@ -107437,42 +107521,34 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/pull_rotation.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 90%] Built target mdrun-multisim-replex-test
+[ 89%] Built target fileio-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color="
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/simulator.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_basic.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 90%] Built target mdrun-coordination-coupling-test
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-[ 90%] Built target mdrun-non-integrator-test
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1
+[ 89%] Built target selection-test
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+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/virtualsites.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_constraints.cpp
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[ 89%] Built target mdrun-non-integrator-test
 /usr/bin/make  -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/restraint.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/runner.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_basic.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 90%] Built target fileio-test
+[ 89%] Built target mdrun-mpi-pme-test
 /usr/bin/make  -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 90%] Built target mdrun-fep-test
+[ 90%] Built target mdrun-test
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color="
@@ -107504,6 +107587,13 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/integrator.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[ 90%] Built target mdrun-multisim-replex-equivalence-test
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color="
@@ -107511,11 +107601,8 @@
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/box.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 90%] Built target mdrun-rotation-test
+[ 90%] Built target mdrun-fep-test
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color="
@@ -107523,10 +107610,11 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/tpr.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test  ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 90%] Built target mdrun-multisim-replex-equivalence-test
+[ 92%] Built target workflow-details-test
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color="
@@ -107534,12 +107622,10 @@
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/gmxcalculator.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/status.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/interactions.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
-[ 90%] Built target mdrun-simulator-comparison-test
+[ 92%] Built target mdrun-coordination-basic-test
 /usr/bin/make  -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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@@ -107561,8 +107648,15 @@
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 90%] Built target mdrun-coordination-constraints-test
+[ 92%] Built target mdrun-coordination-constraints-test
 /usr/bin/make  -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/stopsignaler.cpp
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-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test  ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/gmxcalculator.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 92%] Built target workflow-details-test
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[ 92%] Built target mdrun-coordination-coupling-test
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+[ 92%] Built target mdrun-simulator-comparison-test
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color="
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color="
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/status.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinity.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/version.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/stopsignaler.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 93%] Built target mdrun-vsites-test
+[ 92%] Built target nblib-tpr-test
 /usr/bin/make  -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color="
@@ -107628,107 +107711,119 @@
 /usr/bin/make  -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/moduletest.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinity.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/helpers.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 93%] Built target nblib-integrator-test
+[ 93%] Built target mdrun-pull-test
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/angle.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test  ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test  ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[ 93%] Built target nblib-integrator-test
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/simstate.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/pbcholder.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 [ 93%] Built target nblib-util-test
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 93%] Built target gmxapi-test
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 [ 94%] Built target mdrunutility-test
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/pargs.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/gyrate.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 94%] Built target mdrunutility-mpi-test
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/hbond.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/topology.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/distance.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[ 94%] Built target gmxapi-test
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/dssp.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 [ 94%] Built target nblib-integration-test
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[ 96%] Built target commandline-test
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 96%] Built target trajectoryanalysis-test
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test  ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test  ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test  ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 [ 96%] Built target analysisdata-test
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test  ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 [ 97%] Built target nblib-setup-test
 /usr/bin/make  -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 98%] Built target commandline-test
 /usr/bin/make  -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'.
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-[ 98%] Built target nblib-tests
+[ 97%] Built target nblib-tests
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test  ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+[ 98%] Built target trajectoryanalysis-test
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test  ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
@@ -107798,7 +107893,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to 1065344871
+1: Setting the LD random seed to 1534058491
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -107821,10 +107916,10 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.002        0.001      191.1
+1:        Time:        0.002        0.001      191.0
 1:                  (ns/day)    (hour/ns)
-1: Performance:      623.786        0.038
-1: [       OK ] GmxApiTest.ApiRunnerRestrainedMD (281 ms)
+1: Performance:      589.824        0.041
+1: [       OK ] GmxApiTest.ApiRunnerRestrainedMD (295 ms)
 1: [ RUN      ] GmxApiTest.RunnerBasicMD
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -107856,7 +107951,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to -536977443
+1: Setting the LD random seed to -1611932803
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -107879,10 +107974,10 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.001        0.001      188.5
+1:        Time:        0.001        0.001      188.3
 1:                  (ns/day)    (hour/ns)
-1: Performance:      858.273        0.028
-1: [       OK ] GmxApiTest.RunnerBasicMD (286 ms)
+1: Performance:      880.334        0.027
+1: [       OK ] GmxApiTest.RunnerBasicMD (281 ms)
 1: [ RUN      ] GmxApiTest.RunnerReinitialize
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -107918,7 +108013,7 @@
 1: 
 1: Received the remote INT/TERM signal, stopping within 200 steps
 1: 
-1: Setting the LD random seed to -268436614
+1: Setting the LD random seed to -138479627
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -107941,9 +108036,9 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.171        0.086      199.8
+1:        Time:        0.002        0.001      192.6
 1:                  (ns/day)    (hour/ns)
-1: Performance:       41.424        0.579
+1: Performance:     3342.380        0.007
 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197
 1: 
@@ -107961,10 +108056,10 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.168        0.084      199.8
+1:        Time:        0.002        0.001      192.7
 1:                  (ns/day)    (hour/ns)
-1: Performance:       42.041        0.571
-1: [       OK ] GmxApiTest.RunnerReinitialize (465 ms)
+1: Performance:     3486.644        0.007
+1: [       OK ] GmxApiTest.RunnerReinitialize (277 ms)
 1: [ RUN      ] GmxApiTest.RunnerChainedMD
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -107996,7 +108091,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to 1853192703
+1: Setting the LD random seed to 1976496317
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -108018,13 +108113,10 @@
 1: 
 1: Writing final coordinates.
 1: 
-1: NOTE: 10 % of the run time was spent in pair search,
-1:       you might want to increase nstlist (this has no effect on accuracy)
-1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.033        0.017      199.1
+1:        Time:        0.001        0.001      188.3
 1:                  (ns/day)    (hour/ns)
-1: Performance:       30.472        0.788
+1: Performance:      817.938        0.029
 1: trr version: GMX_trn_file (double precision)
 1: 
 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
@@ -108062,15 +108154,12 @@
 1: 
 1: Writing final coordinates.
 1: 
-1: NOTE: 11 % of the run time was spent in pair search,
-1:       you might want to increase nstlist (this has no effect on accuracy)
-1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.031        0.016      199.4
+1:        Time:        0.001        0.001      192.7
 1:                  (ns/day)    (hour/ns)
-1: Performance:       32.098        0.748
+1: Performance:      922.401        0.026
 1: 
-1: [       OK ] GmxApiTest.RunnerChainedMD (335 ms)
+1: [       OK ] GmxApiTest.RunnerChainedMD (275 ms)
 1: [ RUN      ] GmxApiTest.Status
 1: [       OK ] GmxApiTest.Status (0 ms)
 1: [ RUN      ] GmxApiTest.ApiRunnerStopSignalClient
@@ -108104,7 +108193,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 4 steps,      0.0 ps.
-1: Setting the LD random seed to -8652326
+1: Setting the LD random seed to -609224278
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -108126,10 +108215,13 @@
 1: 
 1: Writing final coordinates.
 1: 
+1: NOTE: 13 % of the run time was spent in pair search,
+1:       you might want to increase nstlist (this has no effect on accuracy)
+1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.004        0.002      192.0
+1:        Time:        0.001        0.001      190.0
 1:                  (ns/day)    (hour/ns)
-1: Performance:      454.643        0.053
+1: Performance:     1232.652        0.019
 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps
 1: Changing nstlist from 10 to 1, rlist from 1.062 to 1
@@ -108146,14 +108238,11 @@
 1: starting mdrun 'Water and methane'
 1: 4 steps,      0.0 ps.
 1: 
-1: NOTE: 18 % of the run time was spent in pair search,
-1:       you might want to increase nstlist (this has no effect on accuracy)
-1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.027        0.014      199.2
+1:        Time:        0.001        0.001      186.8
 1:                  (ns/day)    (hour/ns)
-1: Performance:       24.920        0.963
-1: [       OK ] GmxApiTest.ApiRunnerStopSignalClient (322 ms)
+1: Performance:      593.036        0.040
+1: [       OK ] GmxApiTest.ApiRunnerStopSignalClient (284 ms)
 1: [ RUN      ] GmxApiTest.SystemConstruction
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -108172,7 +108261,7 @@
 1: 
 1: 
 1: There were 2 NOTEs
-1: Setting the LD random seed to 2147028976
+1: Setting the LD random seed to 1073215481
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -108191,17 +108280,17 @@
 1: Note that mdrun will redetermine rlist based on the actual pair-list setup
 1: 
 1: This run will generate roughly 0 Mb of data
-1: [       OK ] GmxApiTest.SystemConstruction (286 ms)
+1: [       OK ] GmxApiTest.SystemConstruction (261 ms)
 1: [ RUN      ] GmxApiTest.SaneVersionComparisons
 1: [       OK ] GmxApiTest.SaneVersionComparisons (0 ms)
 1: [ RUN      ] GmxApiTest.VersionNamed0_1_Features
 1: [       OK ] GmxApiTest.VersionNamed0_1_Features (0 ms)
-1: [----------] 9 tests from GmxApiTest (1977 ms total)
+1: [----------] 9 tests from GmxApiTest (1677 ms total)
 1: 
 1: [----------] Global test environment tear-down
-1: [==========] 9 tests from 1 test suite ran. (1987 ms total)
+1: [==========] 9 tests from 1 test suite ran. (1691 ms total)
 1: [  PASSED  ] 9 tests.
- 1/87 Test  #1: GmxapiExternalInterfaceTests ..............   Passed    2.02 sec
+ 1/87 Test  #1: GmxapiExternalInterfaceTests ..............   Passed    1.73 sec
 test 2
       Start  2: GmxapiInternalInterfaceTests
 
@@ -108229,7 +108318,7 @@
 2: 
 2: 
 2: There were 2 NOTEs
-2: Setting the LD random seed to -140608516
+2: Setting the LD random seed to 2013001719
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: 
@@ -108248,7 +108337,7 @@
 2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
 2: This run will generate roughly 0 Mb of data
-2: [       OK ] GmxApiTest.BuildApiWorkflowImpl (257 ms)
+2: [       OK ] GmxApiTest.BuildApiWorkflowImpl (277 ms)
 2: [ RUN      ] GmxApiTest.CreateApiWorkflow
 2: Generating 1-4 interactions: fudge = 0.5
 2: 
@@ -108267,7 +108356,7 @@
 2: 
 2: 
 2: There were 2 NOTEs
-2: Setting the LD random seed to -536888882
+2: Setting the LD random seed to -1113117185
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: 
@@ -108286,13 +108375,13 @@
 2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
 2: This run will generate roughly 0 Mb of data
-2: [       OK ] GmxApiTest.CreateApiWorkflow (252 ms)
-2: [----------] 2 tests from GmxApiTest (510 ms total)
+2: [       OK ] GmxApiTest.CreateApiWorkflow (234 ms)
+2: [----------] 2 tests from GmxApiTest (512 ms total)
 2: 
 2: [----------] Global test environment tear-down
-2: [==========] 2 tests from 1 test suite ran. (517 ms total)
+2: [==========] 2 tests from 1 test suite ran. (527 ms total)
 2: [  PASSED  ] 2 tests.
- 2/87 Test  #2: GmxapiInternalInterfaceTests ..............   Passed    0.53 sec
+ 2/87 Test  #2: GmxapiInternalInterfaceTests ..............   Passed    0.55 sec
 test 3
       Start  3: NbLibListedForcesTests
 
@@ -108317,8 +108406,8 @@
 3: [ RUN      ] NBlibTest.EndToEndListedComparison
 3: [       OK ] NBlibTest.EndToEndListedComparison (0 ms)
 3: [ RUN      ] NBlibTest.shiftForcesAreCorrect
-3: [       OK ] NBlibTest.shiftForcesAreCorrect (30 ms)
-3: [----------] 8 tests from NBlibTest (31 ms total)
+3: [       OK ] NBlibTest.shiftForcesAreCorrect (32 ms)
+3: [----------] 8 tests from NBlibTest (33 ms total)
 3: 
 3: [----------] 1 test from Kernels
 3: [ RUN      ] Kernels.HarmonicScalarKernelCanCompute
@@ -108375,8 +108464,8 @@
 3: 
 3: [----------] 1 test from LinearChainDataFixture
 3: [ RUN      ] LinearChainDataFixture.Multithreading
-3: [       OK ] LinearChainDataFixture.Multithreading (0 ms)
-3: [----------] 1 test from LinearChainDataFixture (0 ms total)
+3: [       OK ] LinearChainDataFixture.Multithreading (1 ms)
+3: [----------] 1 test from LinearChainDataFixture (1 ms total)
 3: 
 3: [----------] 2 tests from ListedShims
 3: [ RUN      ] ListedShims.ParameterConversion
@@ -108456,7 +108545,7 @@
 3: [----------] 1 test from ListedTransformations (0 ms total)
 3: 
 3: [----------] Global test environment tear-down
-3: [==========] 44 tests from 22 test suites ran. (34 ms total)
+3: [==========] 44 tests from 22 test suites ran. (38 ms total)
 3: [  PASSED  ] 44 tests.
  3/87 Test  #3: NbLibListedForcesTests ....................   Passed    0.06 sec
 test 4
@@ -108666,7 +108755,7 @@
 7: [----------] 1 test from VirialsTest (0 ms total)
 7: 
 7: [----------] Global test environment tear-down
-7: [==========] 57 tests from 3 test suites ran. (3 ms total)
+7: [==========] 57 tests from 3 test suites ran. (4 ms total)
 7: [  PASSED  ] 57 tests.
  7/87 Test  #7: NbLibSetupTests ...........................   Passed    0.04 sec
 test 8
@@ -108711,7 +108800,7 @@
 8: Note that mdrun will redetermine rlist based on the actual pair-list setup
 8: 
 8: This run will generate roughly 0 Mb of data
-8: [       OK ] TprReaderTest.SimDBTprIsCreated (7 ms)
+8: [       OK ] TprReaderTest.SimDBTprIsCreated (9 ms)
 8: [ RUN      ] TprReaderTest.Spc2Reads
 8: 
 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]:
@@ -108789,7 +108878,7 @@
 8: Note that mdrun will redetermine rlist based on the actual pair-list setup
 8: 
 8: This run will generate roughly 0 Mb of data
-8: [       OK ] TprReaderTest.ArgonImportedDataIsCorrect (5 ms)
+8: [       OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms)
 8: [ RUN      ] TprReaderTest.FCfromTprDataWorks
 8: 
 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]:
@@ -108823,13 +108912,13 @@
 8: Note that mdrun will redetermine rlist based on the actual pair-list setup
 8: 
 8: This run will generate roughly 0 Mb of data
-8: [       OK ] TprReaderTest.FCfromTprDataWorks (5 ms)
-8: [----------] 4 tests from TprReaderTest (26 ms total)
+8: [       OK ] TprReaderTest.FCfromTprDataWorks (7 ms)
+8: [----------] 4 tests from TprReaderTest (32 ms total)
 8: 
 8: [----------] Global test environment tear-down
-8: [==========] 4 tests from 1 test suite ran. (38 ms total)
+8: [==========] 4 tests from 1 test suite ran. (46 ms total)
 8: [  PASSED  ] 4 tests.
- 8/87 Test  #8: NbLibTprTests .............................   Passed    0.06 sec
+ 8/87 Test  #8: NbLibTprTests .............................   Passed    0.07 sec
 test 9
       Start  9: NbLibIntegrationTests
 
@@ -108882,7 +108971,7 @@
 9: [----------] 20 tests from NBlibTest (8 ms total)
 9: 
 9: [----------] Global test environment tear-down
-9: [==========] 20 tests from 1 test suite ran. (9 ms total)
+9: [==========] 20 tests from 1 test suite ran. (8 ms total)
 9: [  PASSED  ] 20 tests.
  9/87 Test  #9: NbLibIntegrationTests .....................   Passed    0.03 sec
 test 10
@@ -109044,7 +109133,7 @@
 11: [----------] 4 tests from XvgTests (1 ms total)
 11: 
 11: [----------] Global test environment tear-down
-11: [==========] 59 tests from 5 test suites ran. (12 ms total)
+11: [==========] 59 tests from 5 test suites ran. (11 ms total)
 11: [  PASSED  ] 59 tests.
 11/87 Test #11: TestUtilsUnitTests ........................   Passed    0.03 sec
 test 12
@@ -109057,11 +109146,11 @@
 12: [----------] Global test environment set-up.
 12: [----------] 1 test from MpiSelfTest
 12: [ RUN      ] MpiSelfTest.Runs
-12: [       OK ] MpiSelfTest.Runs (1 ms)
-12: [----------] 1 test from MpiSelfTest (1 ms total)
+12: [       OK ] MpiSelfTest.Runs (0 ms)
+12: [----------] 1 test from MpiSelfTest (0 ms total)
 12: 
 12: [----------] Global test environment tear-down
-12: [==========] 1 test from 1 test suite ran. (1 ms total)
+12: [==========] 1 test from 1 test suite ran. (0 ms total)
 12: [  PASSED  ] 1 test.
 12/87 Test #12: TestUtilsMpiUnitTests .....................   Passed    0.02 sec
 test 13
@@ -110039,7 +110128,7 @@
 13: [       OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms)
 13: [ RUN      ] WithInputPaths/PathSearchTest.SearchOperationsWork/10
 13: [       OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms)
-13: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total)
+13: [----------] 11 tests from WithInputPaths/PathSearchTest (1 ms total)
 13: 
 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest
 13: [ RUN      ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0
@@ -110059,7 +110148,7 @@
 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total)
 13: 
 13: [----------] Global test environment tear-down
-13: [==========] 400 tests from 62 test suites ran. (11 ms total)
+13: [==========] 400 tests from 62 test suites ran. (12 ms total)
 13: [  PASSED  ] 400 tests.
 13: 
 13:   YOU HAVE 1 DISABLED TEST
@@ -110075,7 +110164,7 @@
 14: [----------] Global test environment set-up.
 14: [----------] 2 tests from PhysicalNodeCommunicatorTest
 14: [ RUN      ] PhysicalNodeCommunicatorTest.CanConstruct
-14: [       OK ] PhysicalNodeCommunicatorTest.CanConstruct (1 ms)
+14: [       OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms)
 14: [ RUN      ] PhysicalNodeCommunicatorTest.CanCallBarrier
 14: [       OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms)
 14: [----------] 2 tests from PhysicalNodeCommunicatorTest (1 ms total)
@@ -110237,7 +110326,7 @@
 15: [       OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms)
 15: [ RUN      ] NBInteraction/NonbondedFepTest.testKernel/71
 15: [       OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms)
-15: [----------] 72 tests from NBInteraction/NonbondedFepTest (10 ms total)
+15: [----------] 72 tests from NBInteraction/NonbondedFepTest (15 ms total)
 15: 
 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest
 15: [ RUN      ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0
@@ -110252,10 +110341,10 @@
 15: [       OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms)
 15: [ RUN      ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5
 15: [       OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms)
-15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total)
+15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (1 ms total)
 15: 
 15: [----------] Global test environment tear-down
-15: [==========] 78 tests from 2 test suites ran. (11 ms total)
+15: [==========] 78 tests from 2 test suites ran. (16 ms total)
 15: [  PASSED  ] 78 tests.
 15/87 Test #15: GmxlibTests ...............................   Passed    0.05 sec
 test 16
@@ -110416,45 +110505,45 @@
 16: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/11
 16: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms)
 16: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/12
-16: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (14 ms)
+16: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (7 ms)
 16: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/13
-16: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (12 ms)
-16: [----------] 14 tests from WithParameters/ConstraintsTest (30 ms total)
+16: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms)
+16: [----------] 14 tests from WithParameters/ConstraintsTest (15 ms total)
 16: 
 16: [----------] 11 tests from WithParameters/EnergyOutputTest
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/0
 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as double precision energy file
-16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (2 ms)
+16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/1
 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file
-16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms)
+16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/2
 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as double precision energy file
-16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms)
+16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/3
 16: [       OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/4
 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as double precision energy file
-16: 
Reading energy frame      0 time   10.100         
Reading energy frame      1 time   27.500         
Reading energy frame      2 time   44.900         
Reading energy frame      3 time   62.300         
Reading energy frame      4 time   79.700         
Reading energy frame      5 time   97.100         
Reading energy frame      6 time  114.500         
Reading energy frame      7 time  131.900         
Reading energy frame      8 time  149.300         
Reading energy frame      9 time  166.700         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (6 ms)
+16: 
Reading energy frame      0 time   10.100         
Reading energy frame      1 time   27.500         
Reading energy frame      2 time   44.900         
Reading energy frame      3 time   62.300         
Reading energy frame      4 time   79.700         
Reading energy frame      5 time   97.100         
Reading energy frame      6 time  114.500         
Reading energy frame      7 time  131.900         
Reading energy frame      8 time  149.300         
Reading energy frame      9 time  166.700         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/5
 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file
 16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/6
 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as double precision energy file
-16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms)
+16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/7
 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as double precision energy file
 16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/8
 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as double precision energy file
-16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms)
+16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/9
 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as double precision energy file
-16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms)
+16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/10
 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as double precision energy file
-16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms)
-16: [----------] 11 tests from WithParameters/EnergyOutputTest (24 ms total)
+16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms)
+16: [----------] 11 tests from WithParameters/EnergyOutputTest (14 ms total)
 16: 
 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple
 16: [ RUN      ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0
@@ -110599,9 +110688,9 @@
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/4
 16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/5
-16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms)
+16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/6
-16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (4 ms)
+16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/7
 16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/8
@@ -110609,18 +110698,18 @@
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/9
 16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/10
-16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms)
+16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/11
 16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/12
-16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms)
+16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/13
-16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms)
+16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/14
-16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms)
+16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/15
-16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms)
-16: [----------] 16 tests from WithParameters/LeapFrogTest (16 ms total)
+16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms)
+16: [----------] 16 tests from WithParameters/LeapFrogTest (11 ms total)
 16: 
 16: [----------] 140 tests from Cubic/ParrRahmTest
 16: [ RUN      ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100
@@ -111469,7 +111558,7 @@
 16: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100
 16: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms)
-16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (4 ms total)
+16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (5 ms total)
 16: 
 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest
 16: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100
@@ -111752,7 +111841,7 @@
 16: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100
 16: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms)
-16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (4 ms total)
+16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (5 ms total)
 16: 
 16: [----------] 140 tests from TruncOct/ParrRahmTest
 16: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100
@@ -112035,7 +112124,7 @@
 16: [       OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100
 16: [       OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms)
-16: [----------] 140 tests from TruncOct/ParrRahmTest (4 ms total)
+16: [----------] 140 tests from TruncOct/ParrRahmTest (5 ms total)
 16: 
 16: [----------] 140 tests from Other/ParrRahmTest
 16: [ RUN      ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100
@@ -112318,7 +112407,7 @@
 16: [       OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100
 16: [       OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms)
-16: [----------] 140 tests from Other/ParrRahmTest (4 ms total)
+16: [----------] 140 tests from Other/ParrRahmTest (5 ms total)
 16: 
 16: [----------] 13 tests from WithParameters/SettleTest
 16: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/0
@@ -112350,9 +112439,9 @@
 16: [----------] 13 tests from WithParameters/SettleTest (4 ms total)
 16: 
 16: [----------] Global test environment tear-down
-16: [==========] 999 tests from 25 test suites ran. (108 ms total)
+16: [==========] 999 tests from 25 test suites ran. (80 ms total)
 16: [  PASSED  ] 999 tests.
-16/87 Test #16: MdlibUnitTest .............................   Passed    0.23 sec
+16/87 Test #16: MdlibUnitTest .............................   Passed    0.21 sec
 test 17
       Start 17: AwhTest
 
@@ -112372,27 +112461,27 @@
 17: 
 17: [----------] 1 test from BiasTest
 17: [ RUN      ] BiasTest.DetectsCovering
-17: [       OK ] BiasTest.DetectsCovering (0 ms)
-17: [----------] 1 test from BiasTest (0 ms total)
+17: [       OK ] BiasTest.DetectsCovering (1 ms)
+17: [----------] 1 test from BiasTest (1 ms total)
 17: 
 17: [----------] 1 test from biasGridTest
 17: [ RUN      ] biasGridTest.neighborhood
-17: [       OK ] biasGridTest.neighborhood (1 ms)
-17: [----------] 1 test from biasGridTest (1 ms total)
+17: [       OK ] biasGridTest.neighborhood (2 ms)
+17: [----------] 1 test from biasGridTest (2 ms total)
 17: 
 17: [----------] 2 tests from BiasSharingTest
 17: [ RUN      ] BiasSharingTest.SharingWorks
-17: [       OK ] BiasSharingTest.SharingWorks (22 ms)
+17: [       OK ] BiasSharingTest.SharingWorks (3 ms)
 17: [ RUN      ] BiasSharingTest.SharingScalingByMetricWorks
-17: [       OK ] BiasSharingTest.SharingScalingByMetricWorks (9 ms)
-17: [----------] 2 tests from BiasSharingTest (31 ms total)
+17: [       OK ] BiasSharingTest.SharingScalingByMetricWorks (4 ms)
+17: [----------] 2 tests from BiasSharingTest (8 ms total)
 17: 
 17: [----------] 2 tests from BiasFepLambdaStateTest
 17: [ RUN      ] BiasFepLambdaStateTest.DetectsCovering
-17: [       OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms)
+17: [       OK ] BiasFepLambdaStateTest.DetectsCovering (5 ms)
 17: [ RUN      ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy
 17: [       OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms)
-17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total)
+17: [----------] 2 tests from BiasFepLambdaStateTest (5 ms total)
 17: 
 17: [----------] 8 tests from WithParameters/BiasTest
 17: [ RUN      ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0
@@ -112411,7 +112500,7 @@
 17: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms)
 17: [ RUN      ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7
 17: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms)
-17: [----------] 8 tests from WithParameters/BiasTest (2 ms total)
+17: [----------] 8 tests from WithParameters/BiasTest (7 ms total)
 17: 
 17: [----------] 2 tests from WithParameters/BiasStateTest
 17: [ RUN      ] WithParameters/BiasStateTest.InitializesFromFile/0
@@ -112427,28 +112516,28 @@
 17: 
 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest
 17: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0
-17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (3 ms)
+17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (10 ms)
 17: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1
-17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms)
+17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (9 ms)
 17: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2
-17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms)
+17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (8 ms)
 17: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3
-17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms)
-17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (14 ms total)
+17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (7 ms)
+17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (37 ms total)
 17: 
 17: [----------] 3 tests from WithParameters/FrictionMetricTest
 17: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/0
 17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms)
 17: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/1
-17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms)
+17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (1 ms)
 17: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/2
-17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (10 ms)
-17: [----------] 3 tests from WithParameters/FrictionMetricTest (13 ms total)
+17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (16 ms)
+17: [----------] 3 tests from WithParameters/FrictionMetricTest (20 ms total)
 17: 
 17: [----------] Global test environment tear-down
-17: [==========] 27 tests from 10 test suites ran. (66 ms total)
+17: [==========] 27 tests from 10 test suites ran. (84 ms total)
 17: [  PASSED  ] 27 tests.
-17/87 Test #17: AwhTest ...................................   Passed    0.08 sec
+17/87 Test #17: AwhTest ...................................   Passed    0.11 sec
 test 18
       Start 18: DensityFittingAppliedForcesUnitTest
 
@@ -112462,7 +112551,7 @@
 18: [       OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms)
 18: [ RUN      ] DensityFittingTest.SingleAtom
 18: [       OK ] DensityFittingTest.SingleAtom (0 ms)
-18: [----------] 2 tests from DensityFittingTest (0 ms total)
+18: [----------] 2 tests from DensityFittingTest (1 ms total)
 18: 
 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest
 18: [ RUN      ] DensityFittingAmplitudeLookupTest.Unity
@@ -112503,12 +112592,12 @@
 18: [       OK ] DensityFittingOptionsTest.KvtToInternal (0 ms)
 18: [ RUN      ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent
 18: [       OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms)
-18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total)
+18: [----------] 8 tests from DensityFittingOptionsTest (1 ms total)
 18: 
 18: [----------] Global test environment tear-down
-18: [==========] 18 tests from 4 test suites ran. (1 ms total)
+18: [==========] 18 tests from 4 test suites ran. (3 ms total)
 18: [  PASSED  ] 18 tests.
-18/87 Test #18: DensityFittingAppliedForcesUnitTest .......   Passed    0.01 sec
+18/87 Test #18: DensityFittingAppliedForcesUnitTest .......   Passed    0.02 sec
 test 19
       Start 19: QMMMAppliedForcesUnitTest
 
@@ -112553,7 +112642,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-19: Setting the LD random seed to -971243649
+19: Setting the LD random seed to -540230369
 19: 
 19: Generated 10 of the 10 non-bonded parameter combinations
 19: 
@@ -112564,7 +112653,7 @@
 19: There are:     4      Water residues
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (4 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (6 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]:
@@ -112589,7 +112678,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-19: Setting the LD random seed to -3289188
+19: Setting the LD random seed to -2359876
 19: 
 19: Generated 10 of the 10 non-bonded parameter combinations
 19: 
@@ -112600,7 +112689,7 @@
 19: There are:     4      Water residues
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (5 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]:
@@ -112625,7 +112714,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-19: Setting the LD random seed to -3943985
+19: Setting the LD random seed to -1158055113
 19: 
 19: Generated 10 of the 10 non-bonded parameter combinations
 19: 
@@ -112636,7 +112725,7 @@
 19: There are:     4      Water residues
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (5 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]:
@@ -112661,7 +112750,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-19: Setting the LD random seed to 2130689003
+19: Setting the LD random seed to 2147220975
 19: 
 19: Generated 2145 of the 2145 non-bonded parameter combinations
 19: 
@@ -112681,7 +112770,7 @@
 19: Note that mdrun will redetermine rlist based on the actual pair-list setup
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (9 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (18 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]:
@@ -112717,7 +112806,7 @@
 19: There were 5 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-19: Setting the LD random seed to -146900003
+19: Setting the LD random seed to -772276385
 19: 
 19: Generated 2145 of the 2145 non-bonded parameter combinations
 19: 
@@ -112739,7 +112828,7 @@
 19: Note that mdrun will redetermine rlist based on the actual pair-list setup
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (9 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (15 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.RemovingQMVsites
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]:
@@ -112763,7 +112852,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-19: Setting the LD random seed to -496109569
+19: Setting the LD random seed to -271630467
 19: 
 19: Generated 3 of the 6 non-bonded parameter combinations
 19: 
@@ -112775,8 +112864,8 @@
 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms)
-19: [----------] 7 tests from QMMMTopologyPreprocessorTest (32 ms total)
+19: [       OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (4 ms)
+19: [----------] 7 tests from QMMMTopologyPreprocessorTest (57 ms total)
 19: 
 19: [----------] 9 tests from QMMMOptionsTest
 19: [ RUN      ] QMMMOptionsTest.DefaultParameters
@@ -112797,7 +112886,7 @@
 19: [       OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms)
 19: [ RUN      ] QMMMOptionsTest.CP2KInputProcessing
 19: [       OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms)
-19: [----------] 9 tests from QMMMOptionsTest (0 ms total)
+19: [----------] 9 tests from QMMMOptionsTest (1 ms total)
 19: 
 19: [----------] 1 test from QMMMForceProviderTest
 19: [ RUN      ] QMMMForceProviderTest.CanConstructOrNot
@@ -112810,9 +112899,9 @@
 19: [----------] 1 test from QMMMTest (0 ms total)
 19: 
 19: [----------] Global test environment tear-down
-19: [==========] 21 tests from 5 test suites ran. (33 ms total)
+19: [==========] 21 tests from 5 test suites ran. (59 ms total)
 19: [  PASSED  ] 21 tests.
-19/87 Test #19: QMMMAppliedForcesUnitTest .................   Passed    0.05 sec
+19/87 Test #19: QMMMAppliedForcesUnitTest .................   Passed    0.08 sec
 test 20
       Start 20: ColvarsAppliedForcesUnitTest
 
@@ -112859,7 +112948,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-20: Setting the LD random seed to -603995213
+20: Setting the LD random seed to -674412675
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -112870,10 +112959,10 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms)
+20: [       OK ] ColvarsOptionsTest.InternalsToKvtAndBack (10 ms)
 20: [ RUN      ] ColvarsOptionsTest.RetrieveEdrFilename
 20: [       OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms)
-20: [----------] 6 tests from ColvarsOptionsTest (6 ms total)
+20: [----------] 6 tests from ColvarsOptionsTest (11 ms total)
 20: 
 20: [----------] 4 tests from ColvarsPreProcessorTest
 20: [ RUN      ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess
@@ -112900,7 +112989,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-20: Setting the LD random seed to -1904256009
+20: Setting the LD random seed to -696254757
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -112911,7 +113000,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (2 ms)
+20: [       OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (6 ms)
 20: [ RUN      ] ColvarsPreProcessorTest.CheckValuesFourWaters
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]:
@@ -112936,7 +113025,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-20: Setting the LD random seed to -138485957
+20: Setting the LD random seed to -22478849
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -112947,7 +113036,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms)
+20: [       OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (8 ms)
 20: [ RUN      ] ColvarsPreProcessorTest.CheckNestedInputFiles
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]:
@@ -112972,7 +113061,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-20: Setting the LD random seed to 1794521079
+20: Setting the LD random seed to 1859631991
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -112983,7 +113072,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms)
+20: [       OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (8 ms)
 20: [ RUN      ] ColvarsPreProcessorTest.WrongColvarsInput
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]:
@@ -113008,7 +113097,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-20: Setting the LD random seed to -290738697
+20: Setting the LD random seed to 2127003133
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -113019,8 +113108,8 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms)
-20: [----------] 4 tests from ColvarsPreProcessorTest (14 ms total)
+20: [       OK ] ColvarsPreProcessorTest.WrongColvarsInput (7 ms)
+20: [----------] 4 tests from ColvarsPreProcessorTest (31 ms total)
 20: 
 20: [----------] 5 tests from ColvarsForceProviderTest
 20: [ RUN      ] ColvarsForceProviderTest.CanConstructOrNot
@@ -113049,7 +113138,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-20: Setting the LD random seed to -1245769801
+20: Setting the LD random seed to -604309518
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -113060,7 +113149,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsForceProviderTest.SimpleInputs (3 ms)
+20: [       OK ] ColvarsForceProviderTest.SimpleInputs (7 ms)
 20: [ RUN      ] ColvarsForceProviderTest.WrongColvarsInput
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]:
@@ -113085,7 +113174,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-20: Setting the LD random seed to -151357443
+20: Setting the LD random seed to -39124993
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -113096,7 +113185,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms)
+20: [       OK ] ColvarsForceProviderTest.WrongColvarsInput (5 ms)
 20: [ RUN      ] ColvarsForceProviderTest.CalculateForces4water
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]:
@@ -113121,7 +113210,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-20: Setting the LD random seed to -1657409537
+20: Setting the LD random seed to -67254410
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -113132,7 +113221,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsForceProviderTest.CalculateForces4water (18 ms)
+20: [       OK ] ColvarsForceProviderTest.CalculateForces4water (8 ms)
 20: [ RUN      ] ColvarsForceProviderTest.CalculateForcesAlanine
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]:
@@ -113157,7 +113246,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-20: Setting the LD random seed to -268518021
+20: Setting the LD random seed to -151265357
 20: 
 20: Generated 2211 of the 2211 non-bonded parameter combinations
 20: 
@@ -113177,13 +113266,13 @@
 20: Note that mdrun will redetermine rlist based on the actual pair-list setup
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsForceProviderTest.CalculateForcesAlanine (37 ms)
-20: [----------] 5 tests from ColvarsForceProviderTest (62 ms total)
+20: [       OK ] ColvarsForceProviderTest.CalculateForcesAlanine (17 ms)
+20: [----------] 5 tests from ColvarsForceProviderTest (39 ms total)
 20: 
 20: [----------] Global test environment tear-down
 20: [==========] 16 tests from 4 test suites ran. (83 ms total)
 20: [  PASSED  ] 16 tests.
-20/87 Test #20: ColvarsAppliedForcesUnitTest ..............   Passed    0.10 sec
+20/87 Test #20: ColvarsAppliedForcesUnitTest ..............   Passed    0.11 sec
 test 21
       Start 21: AppliedForcesUnitTest
 
@@ -113215,7 +113304,7 @@
 22: [----------] Global test environment set-up.
 22: [----------] 24 tests from Bond/ListedForcesTest
 22: [ RUN      ] Bond/ListedForcesTest.Ifunc/0
-22: [       OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms)
+22: [       OK ] Bond/ListedForcesTest.Ifunc/0 (2 ms)
 22: [ RUN      ] Bond/ListedForcesTest.Ifunc/1
 22: [       OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms)
 22: [ RUN      ] Bond/ListedForcesTest.Ifunc/2
@@ -113262,7 +113351,7 @@
 22: [       OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms)
 22: [ RUN      ] Bond/ListedForcesTest.Ifunc/23
 22: [       OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms)
-22: [----------] 24 tests from Bond/ListedForcesTest (3 ms total)
+22: [----------] 24 tests from Bond/ListedForcesTest (8 ms total)
 22: 
 22: [----------] 33 tests from Angle/ListedForcesTest
 22: [ RUN      ] Angle/ListedForcesTest.Ifunc/0
@@ -113331,7 +113420,7 @@
 22: [       OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms)
 22: [ RUN      ] Angle/ListedForcesTest.Ifunc/32
 22: [       OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms)
-22: [----------] 33 tests from Angle/ListedForcesTest (4 ms total)
+22: [----------] 33 tests from Angle/ListedForcesTest (8 ms total)
 22: 
 22: [----------] 18 tests from Dihedral/ListedForcesTest
 22: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/0
@@ -113370,7 +113459,7 @@
 22: [       OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms)
 22: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/17
 22: [       OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms)
-22: [----------] 18 tests from Dihedral/ListedForcesTest (2 ms total)
+22: [----------] 18 tests from Dihedral/ListedForcesTest (5 ms total)
 22: 
 22: [----------] 12 tests from Polarize/ListedForcesTest
 22: [ RUN      ] Polarize/ListedForcesTest.Ifunc/0
@@ -113397,7 +113486,7 @@
 22: [       OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms)
 22: [ RUN      ] Polarize/ListedForcesTest.Ifunc/11
 22: [       OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms)
-22: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total)
+22: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total)
 22: 
 22: [----------] 18 tests from Restraints/ListedForcesTest
 22: [ RUN      ] Restraints/ListedForcesTest.Ifunc/0
@@ -113436,7 +113525,7 @@
 22: [       OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms)
 22: [ RUN      ] Restraints/ListedForcesTest.Ifunc/17
 22: [       OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms)
-22: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total)
+22: [----------] 18 tests from Restraints/ListedForcesTest (4 ms total)
 22: 
 22: [----------] 3 tests from BondZeroLength/ListedForcesTest
 22: [ RUN      ] BondZeroLength/ListedForcesTest.Ifunc/0
@@ -113481,7 +113570,7 @@
 22: [       OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms)
 22: [ RUN      ] 14Interaction/ListedForcesPairsTest.Ifunc/11
 22: [       OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms)
-22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total)
+22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total)
 22: 
 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest
 22: [ RUN      ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0
@@ -113502,12 +113591,12 @@
 22: [       OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms)
 22: [ RUN      ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8
 22: [       OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms)
-22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total)
+22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total)
 22: 
 22: [----------] Global test environment tear-down
-22: [==========] 132 tests from 9 test suites ran. (16 ms total)
+22: [==========] 132 tests from 9 test suites ran. (34 ms total)
 22: [  PASSED  ] 132 tests.
-22/87 Test #22: ListedForcesTest ..........................   Passed    0.04 sec
+22/87 Test #22: ListedForcesTest ..........................   Passed    0.07 sec
 test 23
       Start 23: NbnxmTests
 
@@ -113561,13 +113650,13 @@
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (10 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (5 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (11 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (5 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (9 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (5 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (8 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB
@@ -113597,25 +113686,25 @@
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (7 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (5 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (7 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (6 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (7 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (5 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (6 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (5 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB
@@ -113629,7 +113718,7 @@
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom
-23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (2 ms)
+23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (3 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone
@@ -113676,7 +113765,7 @@
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms)
-23: [----------] 60 tests from NbnxmKernelTest (141 ms total)
+23: [----------] 60 tests from NbnxmKernelTest (178 ms total)
 23: 
 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest
 23: [ RUN      ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0
@@ -113686,9 +113775,9 @@
 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total)
 23: 
 23: [----------] Global test environment tear-down
-23: [==========] 80 tests from 3 test suites ran. (142 ms total)
+23: [==========] 80 tests from 3 test suites ran. (179 ms total)
 23: [  PASSED  ] 80 tests.
-23/87 Test #23: NbnxmTests ................................   Passed    0.16 sec
+23/87 Test #23: NbnxmTests ................................   Passed    0.21 sec
 test 24
       Start 24: CommandLineUnitTests
 
@@ -113840,7 +113929,7 @@
 24: [----------] 22 tests from ParseCommonArgsTest (2 ms total)
 24: 
 24: [----------] Global test environment tear-down
-24: [==========] 60 tests from 7 test suites ran. (9 ms total)
+24: [==========] 60 tests from 7 test suites ran. (10 ms total)
 24: [  PASSED  ] 60 tests.
 24/87 Test #24: CommandLineUnitTests ......................   Passed    0.03 sec
 test 25
@@ -113943,7 +114032,7 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread
@@ -113979,7 +114068,7 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread
@@ -113995,7 +114084,7 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline
@@ -114011,7 +114100,7 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread
@@ -114029,7 +114118,7 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread
@@ -114139,10 +114228,10 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms)
-27: [----------] 108 tests from Pme_SplineAndSpreadTest (97 ms total)
+27: [----------] 108 tests from Pme_SplineAndSpreadTest (110 ms total)
 27: 
 27: [----------] 64 tests from Pme_SolveTest
 27: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -115118,7 +115207,7 @@
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16
-27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (2 ms)
+27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18
@@ -115133,10 +115222,10 @@
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (2 ms)
-27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (33 ms total)
+27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (32 ms total)
 27: 
 27: [----------] Global test environment tear-down
-27: [==========] 407 tests from 9 test suites ran. (168 ms total)
+27: [==========] 407 tests from 9 test suites ran. (181 ms total)
 27: [  PASSED  ] 311 tests.
 27: [  SKIPPED ] 96 tests, listed below:
 27: [  SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -115235,7 +115324,7 @@
 27: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy
 27: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_
 27: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy
-27/87 Test #27: EwaldUnitTests ............................   Passed    0.21 sec
+27/87 Test #27: EwaldUnitTests ............................   Passed    0.23 sec
 test 28
       Start 28: FFTUnitTests
 
@@ -115246,10 +115335,10 @@
 28: [----------] Global test environment set-up.
 28: [----------] 2 tests from ManyFFTTest
 28: [ RUN      ] ManyFFTTest.Complex1DLength48Multi5Test
-28: [       OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms)
+28: [       OK ] ManyFFTTest.Complex1DLength48Multi5Test (5 ms)
 28: [ RUN      ] ManyFFTTest.Real1DLength48Multi5Test
-28: [       OK ] ManyFFTTest.Real1DLength48Multi5Test (7 ms)
-28: [----------] 2 tests from ManyFFTTest (12 ms total)
+28: [       OK ] ManyFFTTest.Real1DLength48Multi5Test (8 ms)
+28: [----------] 2 tests from ManyFFTTest (14 ms total)
 28: 
 28: [----------] 1 test from FFTTest
 28: [ RUN      ] FFTTest.Real2DLength18_15Test
@@ -115266,7 +115355,7 @@
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/3
 28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/4
-28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (0 ms)
+28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/0
 28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/1
@@ -115274,10 +115363,10 @@
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/2
 28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/3
-28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/3 (3 ms)
+28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/3 (4 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/4
-28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/4 (4 ms)
-28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (13 ms total)
+28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/4 (6 ms)
+28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (16 ms total)
 28: 
 28: [----------] 2 tests from Works/ParameterizedFFTTest3D
 28: [ RUN      ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9
@@ -115287,7 +115376,7 @@
 28: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total)
 28: 
 28: [----------] Global test environment tear-down
-28: [==========] 15 tests from 4 test suites ran. (30 ms total)
+28: [==========] 15 tests from 4 test suites ran. (36 ms total)
 28: [  PASSED  ] 15 tests.
 28/87 Test #28: FFTUnitTests ..............................   Passed    0.07 sec
 test 29
@@ -115495,7 +115584,7 @@
 29: [----------] Global test environment tear-down
 29: [==========] 64 tests from 22 test suites ran. (1 ms total)
 29: [  PASSED  ] 64 tests.
-29/87 Test #29: GpuUtilsUnitTests .........................   Passed    0.04 sec
+29/87 Test #29: GpuUtilsUnitTests .........................   Passed    0.03 sec
 test 30
       Start 30: HardwareUnitTests
 
@@ -115515,10 +115604,10 @@
 30: [ RUN      ] HardwareTopologyTest.HwlocExecute
 30: [       OK ] HardwareTopologyTest.HwlocExecute (13 ms)
 30: [ RUN      ] HardwareTopologyTest.ProcessorSelfconsistency
-30: [       OK ] HardwareTopologyTest.ProcessorSelfconsistency (11 ms)
+30: [       OK ] HardwareTopologyTest.ProcessorSelfconsistency (14 ms)
 30: [ RUN      ] HardwareTopologyTest.NumaCacheSelfconsistency
-30: [       OK ] HardwareTopologyTest.NumaCacheSelfconsistency (10 ms)
-30: [----------] 4 tests from HardwareTopologyTest (50 ms total)
+30: [       OK ] HardwareTopologyTest.NumaCacheSelfconsistency (11 ms)
+30: [----------] 4 tests from HardwareTopologyTest (53 ms total)
 30: 
 30: [----------] 1 test from DevicesManagerTest
 30: [ RUN      ] DevicesManagerTest.Serialization
@@ -115536,7 +115625,7 @@
 30: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms)
 30: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4
 30: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms)
-30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total)
+30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (4 ms total)
 30: 
 30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest
 30: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0
@@ -115549,18 +115638,18 @@
 30: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms)
 30: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4
 30: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms)
-30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total)
+30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (4 ms total)
 30: 
 30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest
 30: [ RUN      ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0
 30: [       OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms)
 30: [ RUN      ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1
-30: [       OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (1 ms)
-30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (2 ms total)
+30: [       OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms)
+30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total)
 30: 
 30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest
 30: [ RUN      ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0
-30: [       OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms)
+30: [       OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms)
 30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total)
 30: 
 30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest
@@ -115571,10 +115660,10 @@
 30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest
 30: [ RUN      ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0
 30: [       OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms)
-30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total)
+30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (3 ms total)
 30: 
 30: [----------] Global test environment tear-down
-30: [==========] 21 tests from 9 test suites ran. (65 ms total)
+30: [==========] 21 tests from 9 test suites ran. (71 ms total)
 30: [  PASSED  ] 21 tests.
 30/87 Test #30: HardwareUnitTests .........................   Passed    0.09 sec
 test 31
@@ -115675,9 +115764,9 @@
 31: [ RUN      ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect
 31: [       OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms)
 31: [ RUN      ] DensitySimilarityTest.CrossCorrelationIsOne
-31: [       OK ] DensitySimilarityTest.CrossCorrelationIsOne (28 ms)
+31: [       OK ] DensitySimilarityTest.CrossCorrelationIsOne (30 ms)
 31: [ RUN      ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated
-31: [       OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (20 ms)
+31: [       OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (23 ms)
 31: [ RUN      ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated
 31: [       OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms)
 31: [ RUN      ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect
@@ -115686,7 +115775,7 @@
 31: [       OK ] DensitySimilarityTest.NormalizationCorrect (0 ms)
 31: [ RUN      ] DensitySimilarityTest.NormalizationAllNonPositive
 31: [       OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms)
-31: [----------] 14 tests from DensitySimilarityTest (51 ms total)
+31: [----------] 14 tests from DensitySimilarityTest (56 ms total)
 31: 
 31: [----------] 6 tests from StructureSimilarityTest
 31: [ RUN      ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD
@@ -115880,7 +115969,7 @@
 31: [       OK ] MatrixTest.IdentityMatrix (0 ms)
 31: [ RUN      ] MatrixTest.MatrixVectorMultiplication
 31: [       OK ] MatrixTest.MatrixVectorMultiplication (0 ms)
-31: [----------] 17 tests from MatrixTest (1 ms total)
+31: [----------] 17 tests from MatrixTest (0 ms total)
 31: 
 31: [----------] 25 tests from MultiDimArrayTest
 31: [ RUN      ] MultiDimArrayTest.canConstructAndFillStatic
@@ -116308,9 +116397,9 @@
 31: [----------] 40 tests from RVecTest (0 ms total)
 31: 
 31: [----------] Global test environment tear-down
-31: [==========] 304 tests from 38 test suites ran. (56 ms total)
+31: [==========] 304 tests from 38 test suites ran. (61 ms total)
 31: [  PASSED  ] 304 tests.
-31/87 Test #31: MathUnitTests .............................   Passed    0.08 sec
+31/87 Test #31: MathUnitTests .............................   Passed    0.09 sec
 test 32
       Start 32: MdrunUtilityUnitTests
 
@@ -116359,18 +116448,18 @@
 32: NOTE: Affinity setting failed.
 32: [       OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms)
 32: [ RUN      ] ThreadAffinityTest.PinsMultipleThreadsWithAuto
-32: [       OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (1 ms)
+32: [       OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms)
 32: [ RUN      ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced
 32: [       OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms)
 32: [ RUN      ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads
-32: [       OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (1 ms)
+32: [       OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms)
 32: [ RUN      ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing
 32: NOTE: Affinity setting for 1/2 threads failed.
 32: [       OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms)
-32: [----------] 17 tests from ThreadAffinityTest (6 ms total)
+32: [----------] 17 tests from ThreadAffinityTest (4 ms total)
 32: 
 32: [----------] Global test environment tear-down
-32: [==========] 21 tests from 2 test suites ran. (6 ms total)
+32: [==========] 21 tests from 2 test suites ran. (4 ms total)
 32: [  PASSED  ] 21 tests.
 32/87 Test #32: MdrunUtilityUnitTests .....................   Passed    0.03 sec
 test 33
@@ -116383,40 +116472,40 @@
 33: [----------] Global test environment set-up.
 33: [----------] 6 tests from ThreadAffinityMultiRankTest
 33: [ RUN      ] ThreadAffinityMultiRankTest.PinsWholeNode
-33: [       OK ] ThreadAffinityMultiRankTest.PinsWholeNode (18 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.PinsWholeNode (2 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride
-33: [       OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (22 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (2 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.PinsTwoNodes
-33: [       OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (39 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled
-33: [       OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (29 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto
-33: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (42 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce
-33: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (83 ms)
-33: [----------] 6 tests from ThreadAffinityMultiRankTest (236 ms total)
+33: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms)
+33: [----------] 6 tests from ThreadAffinityMultiRankTest (9 ms total)
 33: 
 33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (55 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (1 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (31 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (1 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (14 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (1 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (29 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (1 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (110 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (1 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (30 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (17 ms)
-33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (288 ms total)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (1 ms)
+33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (8 ms total)
 33: 
 33: [----------] Global test environment tear-down
-33: [==========] 13 tests from 2 test suites ran. (524 ms total)
+33: [==========] 13 tests from 2 test suites ran. (17 ms total)
 33: [  PASSED  ] 13 tests.
-33/87 Test #33: MdrunUtilityMpiUnitTests ..................   Passed    0.54 sec
+33/87 Test #33: MdrunUtilityMpiUnitTests ..................   Passed    0.04 sec
 test 34
       Start 34: MDSpanTests
 
@@ -116546,10 +116635,10 @@
 35: 
 35: [----------] 2 tests from CheckpointDataTest
 35: [ RUN      ] CheckpointDataTest.SingleDataTest
-35: [       OK ] CheckpointDataTest.SingleDataTest (0 ms)
+35: [       OK ] CheckpointDataTest.SingleDataTest (1 ms)
 35: [ RUN      ] CheckpointDataTest.MultiDataTest
-35: [       OK ] CheckpointDataTest.MultiDataTest (4 ms)
-35: [----------] 2 tests from CheckpointDataTest (4 ms total)
+35: [       OK ] CheckpointDataTest.MultiDataTest (6 ms)
+35: [----------] 2 tests from CheckpointDataTest (7 ms total)
 35: 
 35: [----------] 7 tests from ForceBuffers
 35: [ RUN      ] ForceBuffers.ConstructsUnpinned
@@ -116702,7 +116791,7 @@
 35: [       OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms)
 35: [ RUN      ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3
 35: [       OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms)
-35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total)
+35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (2 ms total)
 35: 
 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest
 35: [ RUN      ] ChecksStepInterval/MtsIntervalTest.Works/0
@@ -116738,9 +116827,9 @@
 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total)
 35: 
 35: [----------] Global test environment tear-down
-35: [==========] 97 tests from 7 test suites ran. (5 ms total)
+35: [==========] 97 tests from 7 test suites ran. (10 ms total)
 35: [  PASSED  ] 97 tests.
-35/87 Test #35: MdtypesUnitTest ...........................   Passed    0.03 sec
+35/87 Test #35: MdtypesUnitTest ...........................   Passed    0.04 sec
 test 36
       Start 36: OnlineHelpUnitTests
 
@@ -116762,7 +116851,7 @@
 36: [       OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms)
 36: [ RUN      ] TextTableFormatterTest.HandlesEmptyColumns
 36: [       OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms)
-36: [----------] 6 tests from TextTableFormatterTest (0 ms total)
+36: [----------] 6 tests from TextTableFormatterTest (1 ms total)
 36: 
 36: [----------] 3 tests from HelpManagerTest
 36: [ RUN      ] HelpManagerTest.HandlesRootTopic
@@ -116803,12 +116892,12 @@
 36: [       OK ] HelpWriterContextTest.FormatsGridTable (0 ms)
 36: [ RUN      ] HelpWriterContextTest.FormatsTitles
 36: [       OK ] HelpWriterContextTest.FormatsTitles (0 ms)
-36: [----------] 11 tests from HelpWriterContextTest (0 ms total)
+36: [----------] 11 tests from HelpWriterContextTest (1 ms total)
 36: 
 36: [----------] Global test environment tear-down
-36: [==========] 22 tests from 4 test suites ran. (1 ms total)
+36: [==========] 22 tests from 4 test suites ran. (3 ms total)
 36: [  PASSED  ] 22 tests.
-36/87 Test #36: OnlineHelpUnitTests .......................   Passed    0.01 sec
+36/87 Test #36: OnlineHelpUnitTests .......................   Passed    0.02 sec
 test 37
       Start 37: OptionsUnitTests
 
@@ -116821,14 +116910,14 @@
 37: [ RUN      ] AbstractOptionStorageTest.HandlesSetInFinish
 37: [       OK ] AbstractOptionStorageTest.HandlesSetInFinish (0 ms)
 37: [ RUN      ] AbstractOptionStorageTest.HandlesValueRemoval
-37: [       OK ] AbstractOptionStorageTest.HandlesValueRemoval (0 ms)
+37: [       OK ] AbstractOptionStorageTest.HandlesValueRemoval (2 ms)
 37: [ RUN      ] AbstractOptionStorageTest.HandlesValueAddition
 37: [       OK ] AbstractOptionStorageTest.HandlesValueAddition (0 ms)
 37: [ RUN      ] AbstractOptionStorageTest.HandlesTooManyValueAddition
 37: [       OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms)
 37: [ RUN      ] AbstractOptionStorageTest.AllowsEmptyValues
 37: [       OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms)
-37: [----------] 5 tests from AbstractOptionStorageTest (0 ms total)
+37: [----------] 5 tests from AbstractOptionStorageTest (3 ms total)
 37: 
 37: [----------] 10 tests from FileNameOptionTest
 37: [ RUN      ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension
@@ -117091,12 +117180,12 @@
 37: [       OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms)
 37: [ RUN      ] TreeValueSupportTest.SupportsEnumOption
 37: [       OK ] TreeValueSupportTest.SupportsEnumOption (0 ms)
-37: [----------] 7 tests from TreeValueSupportTest (0 ms total)
+37: [----------] 7 tests from TreeValueSupportTest (1 ms total)
 37: 
 37: [----------] Global test environment tear-down
-37: [==========] 111 tests from 18 test suites ran. (2 ms total)
+37: [==========] 111 tests from 18 test suites ran. (8 ms total)
 37: [  PASSED  ] 111 tests.
-37/87 Test #37: OptionsUnitTests ..........................   Passed    0.02 sec
+37/87 Test #37: OptionsUnitTests ..........................   Passed    0.03 sec
 test 38
       Start 38: PbcutilUnitTest
 
@@ -117119,7 +117208,7 @@
 38: 
 38: [----------] 5 tests from PbcTest
 38: [ RUN      ] PbcTest.CalcShiftsWorks
-38: [       OK ] PbcTest.CalcShiftsWorks (1 ms)
+38: [       OK ] PbcTest.CalcShiftsWorks (0 ms)
 38: [ RUN      ] PbcTest.PutAtomsInCubicBoxAlreadyInBox
 38: [       OK ] PbcTest.PutAtomsInCubicBoxAlreadyInBox (0 ms)
 38: [ RUN      ] PbcTest.PutAtomsInCubicBoxFromOutsideBox
@@ -117128,7 +117217,7 @@
 38: [       OK ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox (0 ms)
 38: [ RUN      ] PbcTest.PutAtomsInBoxHandlesInf
 38: [       OK ] PbcTest.PutAtomsInBoxHandlesInf (0 ms)
-38: [----------] 5 tests from PbcTest (1 ms total)
+38: [----------] 5 tests from PbcTest (0 ms total)
 38: 
 38: [----------] 2 tests from PbcEnumsTest
 38: [ RUN      ] PbcEnumsTest.CenteringTypeNamesAreCorrect
@@ -117192,12 +117281,12 @@
 38: [       OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms)
 38: [ RUN      ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26
 38: [       OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms)
-38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (3 ms total)
+38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (8 ms total)
 38: 
 38: [----------] Global test environment tear-down
-38: [==========] 37 tests from 5 test suites ran. (5 ms total)
+38: [==========] 37 tests from 5 test suites ran. (9 ms total)
 38: [  PASSED  ] 37 tests.
-38/87 Test #38: PbcutilUnitTest ...........................   Passed    0.02 sec
+38/87 Test #38: PbcutilUnitTest ...........................   Passed    0.03 sec
 test 39
       Start 39: RandomUnitTests
 
@@ -117325,9 +117414,9 @@
 39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total)
 39: 
 39: [----------] Global test environment tear-down
-39: [==========] 44 tests from 10 test suites ran. (1 ms total)
+39: [==========] 44 tests from 10 test suites ran. (3 ms total)
 39: [  PASSED  ] 44 tests.
-39/87 Test #39: RandomUnitTests ...........................   Passed    0.02 sec
+39/87 Test #39: RandomUnitTests ...........................   Passed    0.03 sec
 test 40
       Start 40: RestraintTests
 
@@ -117359,22 +117448,22 @@
 41: [ RUN      ] SplineTableTest/0.Sinc
 41: [       OK ] SplineTableTest/0.Sinc (0 ms)
 41: [ RUN      ] SplineTableTest/0.LJ12
-41: [       OK ] SplineTableTest/0.LJ12 (6 ms)
+41: [       OK ] SplineTableTest/0.LJ12 (15 ms)
 41: [ RUN      ] SplineTableTest/0.PmeCorrection
-41: [       OK ] SplineTableTest/0.PmeCorrection (0 ms)
+41: [       OK ] SplineTableTest/0.PmeCorrection (1 ms)
 41: [ RUN      ] SplineTableTest/0.HandlesIncorrectNumericalInput
 41: [       OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms)
 41: [ RUN      ] SplineTableTest/0.NumericalInputPmeCorr
 41: [       OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms)
 41: [ RUN      ] SplineTableTest/0.TwoFunctions
-41: [       OK ] SplineTableTest/0.TwoFunctions (15 ms)
+41: [       OK ] SplineTableTest/0.TwoFunctions (22 ms)
 41: [ RUN      ] SplineTableTest/0.ThreeFunctions
-41: [       OK ] SplineTableTest/0.ThreeFunctions (11 ms)
+41: [       OK ] SplineTableTest/0.ThreeFunctions (19 ms)
 41: [ RUN      ] SplineTableTest/0.Simd
-41: [       OK ] SplineTableTest/0.Simd (2 ms)
+41: [       OK ] SplineTableTest/0.Simd (3 ms)
 41: [ RUN      ] SplineTableTest/0.SimdTwoFunctions
-41: [       OK ] SplineTableTest/0.SimdTwoFunctions (10 ms)
-41: [----------] 10 tests from SplineTableTest/0 (47 ms total)
+41: [       OK ] SplineTableTest/0.SimdTwoFunctions (13 ms)
+41: [----------] 10 tests from SplineTableTest/0 (79 ms total)
 41: 
 41: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable
 41: [ RUN      ] SplineTableTest/1.HandlesIncorrectInput
@@ -117382,7 +117471,7 @@
 41: [ RUN      ] SplineTableTest/1.Sinc
 41: [       OK ] SplineTableTest/1.Sinc (0 ms)
 41: [ RUN      ] SplineTableTest/1.LJ12
-41: [       OK ] SplineTableTest/1.LJ12 (13 ms)
+41: [       OK ] SplineTableTest/1.LJ12 (16 ms)
 41: [ RUN      ] SplineTableTest/1.PmeCorrection
 41: [       OK ] SplineTableTest/1.PmeCorrection (0 ms)
 41: [ RUN      ] SplineTableTest/1.HandlesIncorrectNumericalInput
@@ -117390,19 +117479,19 @@
 41: [ RUN      ] SplineTableTest/1.NumericalInputPmeCorr
 41: [       OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms)
 41: [ RUN      ] SplineTableTest/1.TwoFunctions
-41: [       OK ] SplineTableTest/1.TwoFunctions (26 ms)
+41: [       OK ] SplineTableTest/1.TwoFunctions (27 ms)
 41: [ RUN      ] SplineTableTest/1.ThreeFunctions
 41: [       OK ] SplineTableTest/1.ThreeFunctions (28 ms)
 41: [ RUN      ] SplineTableTest/1.Simd
 41: [       OK ] SplineTableTest/1.Simd (5 ms)
 41: [ RUN      ] SplineTableTest/1.SimdTwoFunctions
-41: [       OK ] SplineTableTest/1.SimdTwoFunctions (22 ms)
-41: [----------] 10 tests from SplineTableTest/1 (98 ms total)
+41: [       OK ] SplineTableTest/1.SimdTwoFunctions (21 ms)
+41: [----------] 10 tests from SplineTableTest/1 (101 ms total)
 41: 
 41: [----------] Global test environment tear-down
-41: [==========] 20 tests from 2 test suites ran. (146 ms total)
+41: [==========] 20 tests from 2 test suites ran. (181 ms total)
 41: [  PASSED  ] 20 tests.
-41/87 Test #41: TableUnitTests ............................   Passed    0.17 sec
+41/87 Test #41: TableUnitTests ............................   Passed    0.20 sec
 test 42
       Start 42: TaskAssignmentUnitTests
 
@@ -117426,7 +117515,7 @@
 42: [----------] Global test environment tear-down
 42: [==========] 3 tests from 2 test suites ran. (0 ms total)
 42: [  PASSED  ] 3 tests.
-42/87 Test #42: TaskAssignmentUnitTests ...................   Passed    0.01 sec
+42/87 Test #42: TaskAssignmentUnitTests ...................   Passed    0.02 sec
 test 43
       Start 43: GmxTimingTests
 
@@ -117507,7 +117596,7 @@
 44:          be removed in a future GROMACS version. Please, consider
 44:          using another file format for your input.
 44: 
-44: [       OK ] IndexTest.AnalyseWorksDefaultGroups (3 ms)
+44: [       OK ] IndexTest.AnalyseWorksDefaultGroups (5 ms)
 44: [ RUN      ] IndexTest.WriteIndexWorks
 44: 
 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -117519,7 +117608,7 @@
 44:          be removed in a future GROMACS version. Please, consider
 44:          using another file format for your input.
 44: 
-44: [       OK ] IndexTest.WriteIndexWorks (1 ms)
+44: [       OK ] IndexTest.WriteIndexWorks (3 ms)
 44: [ RUN      ] IndexTest.WriteAndReadIndexWorks
 44: 
 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -117531,8 +117620,8 @@
 44:          be removed in a future GROMACS version. Please, consider
 44:          using another file format for your input.
 44: 
-44: [       OK ] IndexTest.WriteAndReadIndexWorks (1 ms)
-44: [----------] 3 tests from IndexTest (7 ms total)
+44: [       OK ] IndexTest.WriteAndReadIndexWorks (3 ms)
+44: [----------] 3 tests from IndexTest (12 ms total)
 44: 
 44: [----------] 4 tests from MtopTest
 44: [ RUN      ] MtopTest.RangeBasedLoop
@@ -117579,7 +117668,7 @@
 44: [       OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms)
 44: [ RUN      ] StringTableTest.CanCopyToLegacyTable
 44: [       OK ] StringTableTest.CanCopyToLegacyTable (0 ms)
-44: [----------] 13 tests from StringTableTest (0 ms total)
+44: [----------] 13 tests from StringTableTest (1 ms total)
 44: 
 44: [----------] 6 tests from LegacySymtabTest
 44: [ RUN      ] LegacySymtabTest.EmptyOnOpen
@@ -117627,7 +117716,7 @@
 44: [ RUN      ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7
 44: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 (0 ms)
 44: [ RUN      ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8
-44: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 (2 ms)
+44: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 (0 ms)
 44: [ RUN      ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9
 44: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 (0 ms)
 44: [ RUN      ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10
@@ -117826,15 +117915,15 @@
 44: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms)
 44: [ RUN      ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53
 44: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms)
-44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (6 ms total)
+44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (10 ms total)
 44: 
 44: [----------] Global test environment tear-down
-44: [==========] 153 tests from 10 test suites ran. (15 ms total)
+44: [==========] 153 tests from 10 test suites ran. (24 ms total)
 44: [  PASSED  ] 153 tests.
 44: 
 44:   YOU HAVE 1 DISABLED TEST
 44: 
-44/87 Test #44: TopologyTest ..............................   Passed    0.04 sec
+44/87 Test #44: TopologyTest ..............................   Passed    0.05 sec
 test 45
       Start 45: PullTest
 
@@ -118250,33 +118339,33 @@
 46: [ RUN      ] SimdMathTest.copysign
 46: [       OK ] SimdMathTest.copysign (0 ms)
 46: [ RUN      ] SimdMathTest.invsqrt
-46: [       OK ] SimdMathTest.invsqrt (2 ms)
+46: [       OK ] SimdMathTest.invsqrt (0 ms)
 46: [ RUN      ] SimdMathTest.maskzInvsqrt
 46: [       OK ] SimdMathTest.maskzInvsqrt (0 ms)
 46: [ RUN      ] SimdMathTest.invsqrtPair
-46: [       OK ] SimdMathTest.invsqrtPair (0 ms)
+46: [       OK ] SimdMathTest.invsqrtPair (1 ms)
 46: [ RUN      ] SimdMathTest.sqrt
-46: [       OK ] SimdMathTest.sqrt (0 ms)
+46: [       OK ] SimdMathTest.sqrt (1 ms)
 46: [ RUN      ] SimdMathTest.sqrtUnsafe
 46: [       OK ] SimdMathTest.sqrtUnsafe (0 ms)
 46: [ RUN      ] SimdMathTest.inv
-46: [       OK ] SimdMathTest.inv (1 ms)
+46: [       OK ] SimdMathTest.inv (2 ms)
 46: [ RUN      ] SimdMathTest.maskzInv
 46: [       OK ] SimdMathTest.maskzInv (0 ms)
 46: [ RUN      ] SimdMathTest.cbrt
-46: [       OK ] SimdMathTest.cbrt (0 ms)
+46: [       OK ] SimdMathTest.cbrt (1 ms)
 46: [ RUN      ] SimdMathTest.invcbrt
-46: [       OK ] SimdMathTest.invcbrt (0 ms)
+46: [       OK ] SimdMathTest.invcbrt (2 ms)
 46: [ RUN      ] SimdMathTest.log2
 46: [       OK ] SimdMathTest.log2 (0 ms)
 46: [ RUN      ] SimdMathTest.log
 46: [       OK ] SimdMathTest.log (0 ms)
 46: [ RUN      ] SimdMathTest.exp2
-46: [       OK ] SimdMathTest.exp2 (0 ms)
+46: [       OK ] SimdMathTest.exp2 (2 ms)
 46: [ RUN      ] SimdMathTest.exp2Unsafe
 46: [       OK ] SimdMathTest.exp2Unsafe (0 ms)
 46: [ RUN      ] SimdMathTest.exp
-46: [       OK ] SimdMathTest.exp (0 ms)
+46: [       OK ] SimdMathTest.exp (2 ms)
 46: [ RUN      ] SimdMathTest.expUnsafe
 46: [       OK ] SimdMathTest.expUnsafe (0 ms)
 46: [ RUN      ] SimdMathTest.pow
@@ -118288,11 +118377,11 @@
 46: [ RUN      ] SimdMathTest.erfc
 46: [       OK ] SimdMathTest.erfc (0 ms)
 46: [ RUN      ] SimdMathTest.sin
-46: [       OK ] SimdMathTest.sin (0 ms)
+46: [       OK ] SimdMathTest.sin (1 ms)
 46: [ RUN      ] SimdMathTest.cos
-46: [       OK ] SimdMathTest.cos (0 ms)
+46: [       OK ] SimdMathTest.cos (1 ms)
 46: [ RUN      ] SimdMathTest.tan
-46: [       OK ] SimdMathTest.tan (0 ms)
+46: [       OK ] SimdMathTest.tan (1 ms)
 46: [ RUN      ] SimdMathTest.asin
 46: [       OK ] SimdMathTest.asin (0 ms)
 46: [ RUN      ] SimdMathTest.acos
@@ -118314,21 +118403,21 @@
 46: [ RUN      ] SimdMathTest.sqrtSingleAccuracyUnsafe
 46: [       OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms)
 46: [ RUN      ] SimdMathTest.invSingleAccuracy
-46: [       OK ] SimdMathTest.invSingleAccuracy (0 ms)
+46: [       OK ] SimdMathTest.invSingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.cbrtSingleAccuracy
 46: [       OK ] SimdMathTest.cbrtSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.invcbrtSingleAccuracy
-46: [       OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms)
+46: [       OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.log2SingleAccuracy
 46: [       OK ] SimdMathTest.log2SingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.logSingleAccuracy
 46: [       OK ] SimdMathTest.logSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.exp2SingleAccuracy
-46: [       OK ] SimdMathTest.exp2SingleAccuracy (0 ms)
+46: [       OK ] SimdMathTest.exp2SingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.exp2SingleAccuracyUnsafe
 46: [       OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms)
 46: [ RUN      ] SimdMathTest.expSingleAccuracy
-46: [       OK ] SimdMathTest.expSingleAccuracy (0 ms)
+46: [       OK ] SimdMathTest.expSingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.expSingleAccuracyUnsafe
 46: [       OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms)
 46: [ RUN      ] SimdMathTest.powSingleAccuracy
@@ -118357,7 +118446,7 @@
 46: [       OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.pmePotentialCorrectionSingleAccuracy
 46: [       OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms)
-46: [----------] 56 tests from SimdMathTest (25 ms total)
+46: [----------] 56 tests from SimdMathTest (44 ms total)
 46: 
 46: [----------] 1 test from EmptyArrayRefTest
 46: [ RUN      ] EmptyArrayRefTest.IsEmpty
@@ -118430,9 +118519,9 @@
 46: [----------] 3 tests from SimdVectorOperationsTest (0 ms total)
 46: 
 46: [----------] Global test environment tear-down
-46: [==========] 247 tests from 19 test suites ran. (26 ms total)
+46: [==========] 247 tests from 19 test suites ran. (45 ms total)
 46: [  PASSED  ] 247 tests.
-46/87 Test #46: SimdUnitTests .............................   Passed    0.05 sec
+46/87 Test #46: SimdUnitTests .............................   Passed    0.07 sec
 test 47
       Start 47: CompatibilityHelpersTests
 
@@ -118480,7 +118569,7 @@
 47: [----------] Global test environment tear-down
 47: [==========] 9 tests from 6 test suites ran. (0 ms total)
 47: [  PASSED  ] 9 tests.
-47/87 Test #47: CompatibilityHelpersTests .................   Passed    0.01 sec
+47/87 Test #47: CompatibilityHelpersTests .................   Passed    0.02 sec
 test 48
       Start 48: GmxAnaTest
 
@@ -118521,7 +118610,7 @@
 48: Now printing out rotamer occupancies...
 48: Now calculating Chi product trajectories...
 48: 
Printing chiproductLYS1.xvg    and histo-chiprodLYS1.xvg  
Printing chiproductVAL2.xvg    and histo-chiprodVAL2.xvg  
Printing chiproductPHE3.xvg    and histo-chiprodPHE3.xvg  
Printing chiproductARG5.xvg    and histo-chiprodARG5.xvg  
Printing chiproductCYS6.xvg    and histo-chiprodCYS6.xvg  
Printing chiproductGLU7.xvg    and histo-chiprodGLU7.xvg  
Printing chiproductLEU8.xvg    and histo-chiprodLEU8.xvg  
-48: [       OK ] GmxChiTest.gmxchiWorksWithAll (399 ms)
+48: [       OK ] GmxChiTest.gmxchiWorksWithAll (442 ms)
 48: [ RUN      ] GmxChiTest.gmxchiWorksWithr0AndrN
 48: Analyzing from residue 2 to residue 6
 48: 5 residues with dihedrals found
@@ -118536,8 +118625,8 @@
 48: Now printing out rotamer occupancies...
 48: Now calculating Chi product trajectories...
 48: 
Printing chiproductVAL2.xvg    and histo-chiprodVAL2.xvg  
Printing chiproductPHE3.xvg    and histo-chiprodPHE3.xvg  
Printing chiproductARG5.xvg    and histo-chiprodARG5.xvg  
Printing chiproductCYS6.xvg    and histo-chiprodCYS6.xvg  
-48: [       OK ] GmxChiTest.gmxchiWorksWithr0AndrN (198 ms)
-48: [----------] 2 tests from GmxChiTest (666 ms total)
+48: [       OK ] GmxChiTest.gmxchiWorksWithr0AndrN (195 ms)
+48: [----------] 2 tests from GmxChiTest (705 ms total)
 48: 
 48: [----------] 10 tests from MindistTest
 48: [ RUN      ] MindistTest.mindistWorksWithSingleAtoms
@@ -118551,7 +118640,7 @@
 48: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 48: Selected 0: 'atom1'
 48: Selected 1: 'atom2'
-48: [       OK ] MindistTest.mindistWorksWithSingleAtoms (6 ms)
+48: [       OK ] MindistTest.mindistWorksWithSingleAtoms (5 ms)
 48: [ RUN      ] MindistTest.mindistWorksWithMultipleAtoms
 48: Group     0 (          atom1) has     1 elements
 48: Group     1 (          atom2) has     1 elements
@@ -118661,7 +118750,7 @@
 48: Selected 5: 'atoms123'
 48: Special case: making distance matrix between all atoms in group atoms123
 48: [       OK ] MindistTest.matrixWorks (0 ms)
-48: [----------] 10 tests from MindistTest (9 ms total)
+48: [----------] 10 tests from MindistTest (8 ms total)
 48: 
 48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj
 48: [ RUN      ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0
@@ -118802,7 +118891,7 @@
 48:          using another file format for your input.
 48: 
 48: Selected 0: 'System'
-48: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms)
+48: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (0 ms)
 48: [ RUN      ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4
 48: Group     0 (         System) has     6 elements
 48: Group     1 (          Water) has     6 elements
@@ -118852,9 +118941,9 @@
 48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (9 ms total)
 48: 
 48: [----------] Global test environment tear-down
-48: [==========] 31 tests from 4 test suites ran. (686 ms total)
+48: [==========] 31 tests from 4 test suites ran. (724 ms total)
 48: [  PASSED  ] 31 tests.
-48/87 Test #48: GmxAnaTest ................................   Passed    0.70 sec
+48/87 Test #48: GmxAnaTest ................................   Passed    0.75 sec
 test 49
       Start 49: GmxPreprocessTests
 
@@ -118934,7 +119023,7 @@
 49: Replacing solvent molecule 155 (atom 465) with CL
 49: Replacing solvent molecule 99 (atom 297) with CL
 49: 
-49: Setting the LD random seed to -34901042
+49: Setting the LD random seed to 2144599999
 49: 
 49: Generated 331705 of the 331705 non-bonded parameter combinations
 49: 
@@ -118952,7 +119041,7 @@
 49: Will try to add 4 NA ions and 4 CL ions.
 49: Select a continuous group of solvent molecules
 49: Selected 1: 'Water'
-49: [       OK ] GenionTest.HighConcentrationIonPlacement (277 ms)
+49: [       OK ] GenionTest.HighConcentrationIonPlacement (275 ms)
 49: [ RUN      ] GenionTest.NoIonPlacement
 49: 
 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]:
@@ -118984,7 +119073,7 @@
 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 49: No ions to add, will just copy input configuration.
-49: Setting the LD random seed to 1205598591
+49: Setting the LD random seed to -93749825
 49: 
 49: Generated 331705 of the 331705 non-bonded parameter combinations
 49: 
@@ -118999,8 +119088,8 @@
 49: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 49: 
 49: This run will generate roughly 0 Mb of data
-49: [       OK ] GenionTest.NoIonPlacement (247 ms)
-49: [----------] 2 tests from GenionTest (524 ms total)
+49: [       OK ] GenionTest.NoIonPlacement (237 ms)
+49: [----------] 2 tests from GenionTest (513 ms total)
 49: 
 49: [----------] 1 test from GenRestrTest
 49: [ RUN      ] GenRestrTest.SimpleRestraintsGenerated
@@ -119088,7 +119177,7 @@
 49: 
 49: There were 2 NOTEs
 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-49: Setting the LD random seed to 2144197631
+49: Setting the LD random seed to -579078177
 49: 
 49: Generated 10 of the 10 non-bonded parameter combinations
 49: 
@@ -119096,7 +119185,7 @@
 49: 
 49: Excluding 0 bonded neighbours molecule type 'A'
 49: 
-49: Setting gen_seed to -554259201
+49: Setting gen_seed to -67766993
 49: 
 49: Velocities were taken from a Maxwell distribution at 300 K
 49: Analysing residue names:
@@ -119463,14 +119552,14 @@
 49: 
 49: [       OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms)
 49: [ RUN      ] GetIrTest.RejectsImplicitSolventYes
-49: [       OK ] GetIrTest.RejectsImplicitSolventYes (9 ms)
+49: [       OK ] GetIrTest.RejectsImplicitSolventYes (10 ms)
 49: [ RUN      ] GetIrTest.AcceptsMimic
 49: 
 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]:
 49:   For a correct single-point energy evaluation with nsteps = 0, use
 49:   continuation = yes to avoid constraining the input coordinates.
 49: 
-49: [       OK ] GetIrTest.AcceptsMimic (2 ms)
+49: [       OK ] GetIrTest.AcceptsMimic (1 ms)
 49: [ RUN      ] GetIrTest.AcceptsTransformationCoord
 49: 
 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]:
@@ -119590,7 +119679,7 @@
 49: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms)
 49: [ RUN      ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta
 49: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms)
-49: [----------] 35 tests from GetIrTest (87 ms total)
+49: [----------] 35 tests from GetIrTest (86 ms total)
 49: 
 49: [----------] 6 tests from SolvateTest
 49: [ RUN      ] SolvateTest.cs_box_Works
@@ -119718,7 +119807,7 @@
 49: 
 49: Processing topology
 49: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top)
-49: [       OK ] SolvateTest.cs_cp_p_Works (11 ms)
+49: [       OK ] SolvateTest.cs_cp_p_Works (12 ms)
 49: [ RUN      ] SolvateTest.shell_Works
 49: Reading solute configuration
 49: Reading solvent configuration
@@ -119807,7 +119896,7 @@
 49: Processing topology
 49: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top)
 49: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top)
-49: [       OK ] SolvateTest.update_Topology_Works (46 ms)
+49: [       OK ] SolvateTest.update_Topology_Works (45 ms)
 49: [ RUN      ] SolvateTest.cs_pdb_big_box_Works
 49: Reading solvent configuration
 49: 
@@ -119888,12 +119977,12 @@
 49: [       OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms)
 49: [ RUN      ] CorrectVelocity/MaxwellTest.CreationWorks/15
 49: [       OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms)
-49: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total)
+49: [----------] 16 tests from CorrectVelocity/MaxwellTest (7 ms total)
 49: 
 49: [----------] Global test environment tear-down
-49: [==========] 93 tests from 12 test suites ran. (718 ms total)
+49: [==========] 93 tests from 12 test suites ran. (705 ms total)
 49: [  PASSED  ] 93 tests.
-49/87 Test #49: GmxPreprocessTests ........................   Passed    0.74 sec
+49/87 Test #49: GmxPreprocessTests ........................   Passed    0.73 sec
 test 50
       Start 50: Pdb2gmx1Test
 
@@ -119982,7 +120071,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (45 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -120065,7 +120154,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (33 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -120225,7 +120314,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -120308,7 +120397,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -120559,7 +120648,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -120729,7 +120818,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -121135,7 +121224,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -121386,7 +121475,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -121556,7 +121645,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -121962,7 +122051,7 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -122131,7 +122220,7 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -122213,7 +122302,7 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -122383,13 +122472,13 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms)
-50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (756 ms total)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms)
+50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (774 ms total)
 50: 
 50: [----------] Global test environment tear-down
-50: [==========] 30 tests from 1 test suite ran. (756 ms total)
+50: [==========] 30 tests from 1 test suite ran. (774 ms total)
 50: [  PASSED  ] 30 tests.
-50/87 Test #50: Pdb2gmx1Test ..............................   Passed    0.78 sec
+50/87 Test #50: Pdb2gmx1Test ..............................   Passed    0.80 sec
 test 51
       Start 51: Pdb2gmx2Test
 
@@ -122614,7 +122703,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (47 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (50 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -122833,7 +122922,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (32 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (33 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -123484,7 +123573,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -124143,7 +124232,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -124363,7 +124452,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -124801,7 +124890,7 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -125020,7 +125109,7 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -125890,7 +125979,7 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -126112,7 +126201,7 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (51 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -126330,7 +126419,7 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -126550,7 +126639,7 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -126772,8 +126861,8 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms)
-51: [----------] 20 tests from G43a1/Pdb2gmxTest (556 ms total)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms)
+51: [----------] 20 tests from G43a1/Pdb2gmxTest (524 ms total)
 51: 
 51: [----------] 20 tests from G53a6/Pdb2gmxTest
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
@@ -127001,7 +127090,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -127230,7 +127319,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -127455,7 +127544,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -128830,7 +128919,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -129288,7 +129377,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -131350,12 +131439,12 @@
 51: 
 51: 		--------- ETON ESAELP ------------
 51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms)
-51: [----------] 20 tests from G53a6/Pdb2gmxTest (517 ms total)
+51: [----------] 20 tests from G53a6/Pdb2gmxTest (513 ms total)
 51: 
 51: [----------] Global test environment tear-down
-51: [==========] 40 tests from 2 test suites ran. (1073 ms total)
+51: [==========] 40 tests from 2 test suites ran. (1037 ms total)
 51: [  PASSED  ] 40 tests.
-51/87 Test #51: Pdb2gmx2Test ..............................   Passed    1.09 sec
+51/87 Test #51: Pdb2gmx2Test ..............................   Passed    1.06 sec
 test 52
       Start 52: Pdb2gmx3Test
 
@@ -131455,7 +131544,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (53 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (56 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b
@@ -131549,7 +131638,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (34 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (36 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b
@@ -132301,8 +132390,8 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms)
-52: [----------] 10 tests from Amber/Pdb2gmxTest (341 ms total)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms)
+52: [----------] 10 tests from Amber/Pdb2gmxTest (346 ms total)
 52: 
 52: [----------] 1 test from AmberTip4p/Pdb2gmxTest
 52: [ RUN      ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full
@@ -132380,7 +132469,7 @@
 52: The Amber99sb-ildn force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (9 ms)
+52: [       OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (10 ms)
 52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (10 ms total)
 52: 
 52: [----------] 12 tests from Charmm/Pdb2gmxTest
@@ -133568,7 +133657,7 @@
 52: 
 52: 		--------- ETON ESAELP ------------
 52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms)
-52: [----------] 12 tests from Charmm/Pdb2gmxTest (287 ms total)
+52: [----------] 12 tests from Charmm/Pdb2gmxTest (286 ms total)
 52: 
 52: [----------] 8 tests from ChainSep/Pdb2gmxTest
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file
@@ -133988,7 +134077,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms)
+52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms)
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -134300,7 +134389,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms)
+52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms)
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -134796,7 +134885,7 @@
 52: 
 52: 		--------- ETON ESAELP ------------
 52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms)
-52: [----------] 8 tests from ChainSep/Pdb2gmxTest (148 ms total)
+52: [----------] 8 tests from ChainSep/Pdb2gmxTest (147 ms total)
 52: 
 52: [----------] 4 tests from ChainChanges/Pdb2gmxTest
 52: [ RUN      ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file
@@ -135367,7 +135456,7 @@
 52: 
 52: 		--------- ETON ESAELP ------------
 52: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms)
-52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (49 ms total)
+52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (48 ms total)
 52: 
 52: [----------] 4 tests from Cyclic/Pdb2gmxTest
 52: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file
@@ -135891,7 +135980,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (282 ms)
+52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (280 ms)
 52: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -135979,7 +136068,7 @@
 52: 
 52: 		--------- ETON ESAELP ------------
 52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (46 ms)
-52: [----------] 4 tests from Cyclic/Pdb2gmxTest (552 ms total)
+52: [----------] 4 tests from Cyclic/Pdb2gmxTest (549 ms total)
 52: 
 52: [----------] Global test environment tear-down
 52: [==========] 39 tests from 6 test suites ran. (1389 ms total)
@@ -135995,32 +136084,32 @@
 53: [----------] Global test environment set-up.
 53: [----------] 10 tests from AutocorrTest
 53: [ RUN      ] AutocorrTest.EacNormal
-53: [       OK ] AutocorrTest.EacNormal (9 ms)
+53: [       OK ] AutocorrTest.EacNormal (10 ms)
 53: [ RUN      ] AutocorrTest.EacNoNormalize
-53: [       OK ] AutocorrTest.EacNoNormalize (6 ms)
+53: [       OK ] AutocorrTest.EacNoNormalize (5 ms)
 53: [ RUN      ] AutocorrTest.EacCos
-53: [       OK ] AutocorrTest.EacCos (12 ms)
+53: [       OK ] AutocorrTest.EacCos (11 ms)
 53: [ RUN      ] AutocorrTest.EacVector
 53: [       OK ] AutocorrTest.EacVector (18 ms)
 53: [ RUN      ] AutocorrTest.EacRcross
 53: [       OK ] AutocorrTest.EacRcross (1 ms)
 53: [ RUN      ] AutocorrTest.EacP0
-53: [       OK ] AutocorrTest.EacP0 (20 ms)
+53: [       OK ] AutocorrTest.EacP0 (17 ms)
 53: [ RUN      ] AutocorrTest.EacP1
-53: [       OK ] AutocorrTest.EacP1 (17 ms)
+53: [       OK ] AutocorrTest.EacP1 (19 ms)
 53: [ RUN      ] AutocorrTest.EacP2
-53: [       OK ] AutocorrTest.EacP2 (38 ms)
+53: [       OK ] AutocorrTest.EacP2 (35 ms)
 53: [ RUN      ] AutocorrTest.EacP3
-53: [       OK ] AutocorrTest.EacP3 (5 ms)
+53: [       OK ] AutocorrTest.EacP3 (3 ms)
 53: [ RUN      ] AutocorrTest.EacP4
-53: [       OK ] AutocorrTest.EacP4 (17 ms)
-53: [----------] 10 tests from AutocorrTest (149 ms total)
+53: [       OK ] AutocorrTest.EacP4 (20 ms)
+53: [----------] 10 tests from AutocorrTest (146 ms total)
 53: 
 53: [----------] 10 tests from ExpfitTest
 53: [ RUN      ] ExpfitTest.EffnEXP1
 53: [       OK ] ExpfitTest.EffnEXP1 (0 ms)
 53: [ RUN      ] ExpfitTest.EffnEXP2
-53: [       OK ] ExpfitTest.EffnEXP2 (1 ms)
+53: [       OK ] ExpfitTest.EffnEXP2 (0 ms)
 53: [ RUN      ] ExpfitTest.EffnEXPEXP
 53: [       OK ] ExpfitTest.EffnEXPEXP (1 ms)
 53: [ RUN      ] ExpfitTest.EffnEXP5
@@ -136028,16 +136117,16 @@
 53: [ RUN      ] ExpfitTest.EffnEXP7
 53: [       OK ] ExpfitTest.EffnEXP7 (4 ms)
 53: [ RUN      ] ExpfitTest.EffnEXP9
-53: [       OK ] ExpfitTest.EffnEXP9 (15 ms)
+53: [       OK ] ExpfitTest.EffnEXP9 (16 ms)
 53: [ RUN      ] ExpfitTest.EffnERF
 53: [       OK ] ExpfitTest.EffnERF (2 ms)
 53: [ RUN      ] ExpfitTest.EffnERREST
 53: [       OK ] ExpfitTest.EffnERREST (2 ms)
 53: [ RUN      ] ExpfitTest.EffnVAC
-53: [       OK ] ExpfitTest.EffnVAC (6 ms)
+53: [       OK ] ExpfitTest.EffnVAC (7 ms)
 53: [ RUN      ] ExpfitTest.EffnPRES
-53: [       OK ] ExpfitTest.EffnPRES (11 ms)
-53: [----------] 10 tests from ExpfitTest (51 ms total)
+53: [       OK ] ExpfitTest.EffnPRES (12 ms)
+53: [----------] 10 tests from ExpfitTest (54 ms total)
 53: 
 53: [----------] 1 test from ManyAutocorrelationTest
 53: [ RUN      ] ManyAutocorrelationTest.Empty
@@ -136045,7 +136134,7 @@
 53: [----------] 1 test from ManyAutocorrelationTest (0 ms total)
 53: 
 53: [----------] Global test environment tear-down
-53: [==========] 21 tests from 3 test suites ran. (208 ms total)
+53: [==========] 21 tests from 3 test suites ran. (209 ms total)
 53: [  PASSED  ] 21 tests.
 53/87 Test #53: CorrelationsTest ..........................   Passed    0.23 sec
 test 54
@@ -136101,7 +136190,7 @@
 54: [       OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms)
 54: [ RUN      ] AnalysisDataCommonTest/1.LimitedStorageWorks
 54: [       OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms)
-54: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total)
+54: [----------] 8 tests from AnalysisDataCommonTest/1 (2 ms total)
 54: 
 54: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData
 54: [ RUN      ] AnalysisDataCommonTest/2.CallsModuleCorrectly
@@ -136120,7 +136209,7 @@
 54: [       OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms)
 54: [ RUN      ] AnalysisDataCommonTest/2.LimitedStorageWorks
 54: [       OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms)
-54: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total)
+54: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total)
 54: 
 54: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData
 54: [ RUN      ] AnalysisDataCommonTest/3.CallsModuleCorrectly
@@ -136165,7 +136254,7 @@
 54: [       OK ] AverageModuleTest.CanCustomizeXAxis (0 ms)
 54: [ RUN      ] AverageModuleTest.CanCustomizeNonUniformXAxis
 54: [       OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms)
-54: [----------] 6 tests from AverageModuleTest (2 ms total)
+54: [----------] 6 tests from AverageModuleTest (3 ms total)
 54: 
 54: [----------] 2 tests from FrameAverageModuleTest
 54: [ RUN      ] FrameAverageModuleTest.BasicTest
@@ -136218,14 +136307,14 @@
 54: 
 54: [----------] 4 tests from AbstractAverageHistogramTest
 54: [ RUN      ] AbstractAverageHistogramTest.ClonesCorrectly
-54: [       OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms)
+54: [       OK ] AbstractAverageHistogramTest.ClonesCorrectly (3 ms)
 54: [ RUN      ] AbstractAverageHistogramTest.ComputesCumulativeHistogram
 54: [       OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms)
 54: [ RUN      ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth
 54: [       OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms)
 54: [ RUN      ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins
 54: [       OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms)
-54: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total)
+54: [----------] 4 tests from AbstractAverageHistogramTest (5 ms total)
 54: 
 54: [----------] 3 tests from LifetimeModuleTest
 54: [ RUN      ] LifetimeModuleTest.BasicTest
@@ -136237,9 +136326,9 @@
 54: [----------] 3 tests from LifetimeModuleTest (1 ms total)
 54: 
 54: [----------] Global test environment tear-down
-54: [==========] 69 tests from 14 test suites ran. (19 ms total)
+54: [==========] 69 tests from 14 test suites ran. (26 ms total)
 54: [  PASSED  ] 69 tests.
-54/87 Test #54: AnalysisDataUnitTests .....................   Passed    0.04 sec
+54/87 Test #54: AnalysisDataUnitTests .....................   Passed    0.05 sec
 test 55
       Start 55: CoordinateIOTests
 
@@ -136324,7 +136413,7 @@
 55: [       OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (4 ms)
 55: [ RUN      ] TrajectoryFrameWriterTest.TNGOutputWorks
 55: [       OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms)
-55: [----------] 5 tests from TrajectoryFrameWriterTest (11 ms total)
+55: [----------] 5 tests from TrajectoryFrameWriterTest (12 ms total)
 55: 
 55: [----------] 5 tests from OutputAdapterContainer
 55: [ RUN      ] OutputAdapterContainer.MakeEmpty
@@ -136455,7 +136544,7 @@
 55:          be removed in a future GROMACS version. Please, consider
 55:          using another file format for your input.
 55: 
-55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms)
+55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (2 ms)
 55: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1
 55: 
 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -136479,7 +136568,7 @@
 55:          be removed in a future GROMACS version. Please, consider
 55:          using another file format for your input.
 55: 
-55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms)
+55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (2 ms)
 55: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3
 55: 
 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -136515,8 +136604,8 @@
 55:          be removed in a future GROMACS version. Please, consider
 55:          using another file format for your input.
 55: 
-55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms)
-55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (11 ms total)
+55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (2 ms)
+55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (13 ms total)
 55: 
 55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles
 55: [ RUN      ] ModuleSupported/SetAtomsSupportedFiles.Works/0
@@ -136632,7 +136721,7 @@
 55:          be removed in a future GROMACS version. Please, consider
 55:          using another file format for your input.
 55: 
-55: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms)
+55: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms)
 55: [ RUN      ] ModuleSupported/AnyOutputSupportedFiles.Works/3
 55: 
 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -136655,7 +136744,7 @@
 55:          using another file format for your input.
 55: 
 55: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (3 ms)
-55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (13 ms total)
+55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (14 ms total)
 55: 
 55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles
 55: [ RUN      ] ModuleSupported/SetVelocitySupportedFiles.Works/0
@@ -136830,10 +136919,10 @@
 55:          using another file format for your input.
 55: 
 55: [       OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms)
-55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total)
+55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (5 ms total)
 55: 
 55: [----------] Global test environment tear-down
-55: [==========] 67 tests from 20 test suites ran. (74 ms total)
+55: [==========] 67 tests from 20 test suites ran. (80 ms total)
 55: [  PASSED  ] 67 tests.
 55/87 Test #55: CoordinateIOTests .........................   Passed    0.10 sec
 test 56
@@ -136857,7 +136946,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesSimpleAngles (5 ms)
+56: [       OK ] AngleModuleTest.ComputesSimpleAngles (4 ms)
 56: [ RUN      ] AngleModuleTest.ComputesDihedrals
 56: Analyzed topology coordinates
 56: 
@@ -136883,7 +136972,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesVectorPairAngles (2 ms)
+56: [       OK ] AngleModuleTest.ComputesVectorPairAngles (3 ms)
 56: [ RUN      ] AngleModuleTest.ComputesVectorPlanePairAngles
 56: Analyzed topology coordinates
 56: 
@@ -136896,7 +136985,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesVectorPlanePairAngles (2 ms)
+56: [       OK ] AngleModuleTest.ComputesVectorPlanePairAngles (3 ms)
 56: [ RUN      ] AngleModuleTest.ComputesPlaneZAxisAngles
 56: Analyzed topology coordinates
 56: 
@@ -136937,7 +137026,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms)
+56: [       OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (3 ms)
 56: [ RUN      ] AngleModuleTest.ComputesMultipleAngles
 56: Analyzed topology coordinates
 56: 
@@ -136990,7 +137079,7 @@
 56:          using another file format for your input.
 56: 
 56: [       OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms)
-56: [----------] 11 tests from AngleModuleTest (32 ms total)
+56: [----------] 11 tests from AngleModuleTest (33 ms total)
 56: 
 56: [----------] 5 tests from ClustsizeTest
 56: [ RUN      ] ClustsizeTest.NoMolDefaultCutoff
@@ -137019,7 +137108,7 @@
 56: Total number of atoms in clusters =  8
 56: cmid: 2, cmax: 4, max_size: 2
 56:  50%100%cmid: 2, cmax: 6, max_size: 2
-56:  50%100%[       OK ] ClustsizeTest.MolDefaultCutoff (2 ms)
+56:  50%100%[       OK ] ClustsizeTest.MolDefaultCutoff (1 ms)
 56: [ RUN      ] ClustsizeTest.MolShortCutoff
 56: Reading frames from pdb file
Reading frame       0 time    0.000   Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
@@ -137070,10 +137159,10 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms)
+56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms)
 56: [ RUN      ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory
 56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms)
-56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (5 ms total)
+56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total)
 56: 
 56: [----------] 4 tests from ConvertTrjModuleTest
 56: [ RUN      ] ConvertTrjModuleTest.WritesNormalOutput
@@ -137291,7 +137380,7 @@
 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3
 56: Molecular van der Waals volume assuming homogeneity:  0.1256 +/- 0.0000 nm^3
 56: Fractional free volume 0.194 +/- 0.000
-56: [       OK ] FreeVolumeModuleTest.ComputesFreeVolume (46 ms)
+56: [       OK ] FreeVolumeModuleTest.ComputesFreeVolume (43 ms)
 56: [ RUN      ] FreeVolumeModuleTest.ComputesFreeVolumeSelection
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
@@ -137345,8 +137434,8 @@
 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3
 56: Molecular van der Waals volume assuming homogeneity:  0.1247 +/- 0.0000 nm^3
 56: Fractional free volume 0.200 +/- 0.000
-56: [       OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (43 ms)
-56: [----------] 2 tests from FreeVolumeModuleTest (89 ms total)
+56: [       OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (41 ms)
+56: [----------] 2 tests from FreeVolumeModuleTest (84 ms total)
 56: 
 56: [----------] 11 tests from MsdModuleTest
 56: [ RUN      ] MsdModuleTest.threeDimensionalDiffusion
@@ -137456,7 +137545,7 @@
 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent.
 56: 
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -7441
+56: Setting the LD random seed to -65857
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -137522,7 +137611,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -17111237
+56: Setting the LD random seed to -1107348225
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -137587,7 +137676,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to 1606361079
+56: Setting the LD random seed to -76252521
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -137654,7 +137743,7 @@
 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent.
 56: 
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to 267255765
+56: Setting the LD random seed to 1576796153
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -137721,7 +137810,7 @@
 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent.
 56: 
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -1073941034
+56: Setting the LD random seed to -43794473
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -137791,7 +137880,7 @@
 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent.
 56: 
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -6332994
+56: Setting the LD random seed to -431746
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -137819,7 +137908,7 @@
 56: 
 56: This run will generate roughly 0 Mb of data
 56: [       OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (14 ms)
-56: [----------] 11 tests from MsdModuleTest (94 ms total)
+56: [----------] 11 tests from MsdModuleTest (93 ms total)
 56: 
 56: [----------] 9 tests from PairDistanceModuleTest
 56: [ RUN      ] PairDistanceModuleTest.ComputesAllDistances
@@ -137939,7 +138028,7 @@
 56:          using another file format for your input.
 56: 
 56: [       OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms)
-56: [----------] 9 tests from PairDistanceModuleTest (11 ms total)
+56: [----------] 9 tests from PairDistanceModuleTest (10 ms total)
 56: 
 56: [----------] 5 tests from RdfModuleTest
 56: [ RUN      ] RdfModuleTest.BasicTest
@@ -137999,7 +138088,7 @@
 56:          using another file format for your input.
 56: 
 56: [       OK ] RdfModuleTest.CalculatesXY (12 ms)
-56: [----------] 5 tests from RdfModuleTest (49 ms total)
+56: [----------] 5 tests from RdfModuleTest (47 ms total)
 56: 
 56: [----------] 5 tests from SasaModuleTest
 56: [ RUN      ] SasaModuleTest.BasicTest
@@ -138334,7 +138423,7 @@
 56:          using another file format for your input.
 56: 
 56: [       OK ] SelectModuleTest.WritesResidueIndices (1 ms)
-56: [----------] 8 tests from SelectModuleTest (12 ms total)
+56: [----------] 8 tests from SelectModuleTest (11 ms total)
 56: 
 56: [----------] 10 tests from SurfaceAreaTest
 56: [ RUN      ] SurfaceAreaTest.ComputesSinglePoint
@@ -138419,7 +138508,7 @@
 56: There were 4 NOTEs
 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-56: Setting the LD random seed to 1070399151
+56: Setting the LD random seed to -71344133
 56: 
 56: Generated 330891 of the 330891 non-bonded parameter combinations
 56: 
@@ -138431,8 +138520,8 @@
 56: Analysing Protein...
 56: 
 56: This run will generate roughly 0 Mb of data
-56: [       OK ] TopologyInformation.WorksWithTprFromPdbFile (266 ms)
-56: [----------] 4 tests from TopologyInformation (268 ms total)
+56: [       OK ] TopologyInformation.WorksWithTprFromPdbFile (261 ms)
+56: [----------] 4 tests from TopologyInformation (263 ms total)
 56: 
 56: [----------] 4 tests from TrajectoryModuleTest
 56: [ RUN      ] TrajectoryModuleTest.BasicTest
@@ -138812,7 +138901,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (14 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/9
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -138845,7 +138934,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (14 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/10
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -138878,7 +138967,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (12 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (14 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/11
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -138911,7 +139000,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (14 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/12
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -138944,7 +139033,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (14 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/13
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -138977,7 +139066,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/14
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139010,7 +139099,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (14 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/15
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139043,7 +139132,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (14 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/16
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139076,7 +139165,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (17 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/17
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139109,7 +139198,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (17 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/18
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139142,7 +139231,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (17 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/19
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139175,7 +139264,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (17 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/20
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139208,7 +139297,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (18 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/21
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139241,7 +139330,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (18 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/22
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139274,7 +139363,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (17 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/23
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139307,7 +139396,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (18 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/24
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -139338,7 +139427,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (21 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (24 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/25
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -139369,7 +139458,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (21 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (24 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/26
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -139400,7 +139489,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (21 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (23 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/27
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -139431,7 +139520,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (21 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (23 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/28
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -139462,7 +139551,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (22 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (25 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/29
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -139493,7 +139582,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (22 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (24 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/30
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -139524,7 +139613,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (22 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (24 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/31
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -139555,7 +139644,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (22 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (24 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/32
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139588,7 +139677,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (4 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (5 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/33
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139621,7 +139710,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (4 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (5 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/34
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139654,7 +139743,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (4 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (5 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/35
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139687,7 +139776,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (4 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (5 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/36
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139753,7 +139842,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (4 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (5 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/38
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139786,7 +139875,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (4 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (5 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/39
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139819,7 +139908,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (4 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (5 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/40
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 56: 
Last frame          0 time    0.000   
@@ -139974,7 +140063,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/45
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 56: 
Last frame          0 time    0.000   
@@ -140005,7 +140094,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/46
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 56: 
Last frame          0 time    0.000   
@@ -140036,7 +140125,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/47
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 56: 
Last frame          0 time    0.000   
@@ -140067,7 +140156,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/48
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -140160,7 +140249,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/51
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -140191,7 +140280,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/52
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -140222,7 +140311,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/53
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -140253,7 +140342,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/54
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -140284,7 +140373,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/55
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -140315,7 +140404,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/56
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140348,7 +140437,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (20 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (24 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/57
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140381,7 +140470,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (20 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (24 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/58
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140414,7 +140503,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (19 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (24 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/59
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140447,7 +140536,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (19 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (24 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/60
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140480,7 +140569,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (22 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (26 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/61
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140513,7 +140602,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (22 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (28 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/62
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140546,7 +140635,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (22 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (24 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/63
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140579,7 +140668,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (22 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (24 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/64
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140612,7 +140701,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (20 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/65
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140645,7 +140734,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/66
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140678,7 +140767,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/67
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140711,7 +140800,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/68
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140744,7 +140833,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (19 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (21 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/69
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140777,7 +140866,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (19 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (21 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/70
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140810,7 +140899,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (18 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (21 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/71
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140843,7 +140932,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (18 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (20 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/72
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -140874,7 +140963,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (13 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/73
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -140905,7 +140994,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/74
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -140936,7 +141025,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/75
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -140967,7 +141056,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/76
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -140998,7 +141087,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (12 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (13 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/77
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -141029,7 +141118,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (12 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (13 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/78
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -141060,7 +141149,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (13 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/79
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -141091,7 +141180,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (13 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/80
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141124,7 +141213,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/81
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141157,7 +141246,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/82
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141190,7 +141279,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/83
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141223,7 +141312,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/84
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141256,7 +141345,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (18 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (20 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/85
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141289,7 +141378,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (18 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (20 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/86
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141322,7 +141411,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/87
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141355,7 +141444,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/88
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141388,7 +141477,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/89
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141421,7 +141510,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/90
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141454,7 +141543,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/91
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141487,7 +141576,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/92
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141520,7 +141609,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/93
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141553,7 +141642,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/94
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141586,7 +141675,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/95
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141619,7 +141708,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/96
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141652,7 +141741,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/97
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141685,7 +141774,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/98
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141718,7 +141807,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/99
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141751,7 +141840,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/100
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141784,7 +141873,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (13 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/101
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141817,7 +141906,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (13 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/102
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141850,7 +141939,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (13 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/103
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141883,7 +141972,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (13 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/104
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141916,7 +142005,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/105
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141949,7 +142038,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/106
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141982,7 +142071,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/107
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142015,7 +142104,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/108
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142048,7 +142137,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/109
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142081,7 +142170,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (13 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/110
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142114,7 +142203,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/111
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142147,7 +142236,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/112
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142180,7 +142269,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/113
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142213,7 +142302,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/114
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142246,7 +142335,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/115
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142279,7 +142368,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/116
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142312,7 +142401,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/117
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142345,7 +142434,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/118
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142378,7 +142467,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/119
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142411,7 +142500,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/120
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142444,7 +142533,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (39 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (43 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/121
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142477,7 +142566,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (38 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (42 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/122
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142510,7 +142599,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (38 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (42 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/123
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142543,7 +142632,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (38 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (42 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/124
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142576,7 +142665,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (41 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (45 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/125
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142609,7 +142698,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (41 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (44 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/126
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142642,7 +142731,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (40 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (44 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/127
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142675,7 +142764,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (40 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (44 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/128
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142708,7 +142797,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/129
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142741,7 +142830,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/130
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142774,7 +142863,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/131
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142807,7 +142896,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/132
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142840,7 +142929,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (9 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/133
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142873,7 +142962,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (9 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/134
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142906,7 +142995,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/135
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142939,7 +143028,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/136
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142972,7 +143061,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/137
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143005,7 +143094,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/138
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143038,7 +143127,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/139
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143071,7 +143160,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/140
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143104,7 +143193,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/141
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143137,7 +143226,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/142
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143170,7 +143259,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/143
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143203,7 +143292,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/144
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143236,7 +143325,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (9 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/145
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143269,7 +143358,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/146
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143302,7 +143391,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (9 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/147
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143335,7 +143424,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (9 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/148
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143368,7 +143457,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/149
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143401,7 +143490,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/150
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143434,7 +143523,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/151
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143467,7 +143556,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/152
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143500,7 +143589,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (15 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/153
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143533,7 +143622,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (15 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/154
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143566,7 +143655,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (15 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/155
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143599,7 +143688,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (15 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/156
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143632,7 +143721,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (20 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/157
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143665,7 +143754,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (20 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/158
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143698,7 +143787,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (22 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/159
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -143731,8 +143820,8 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (16 ms)
-56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2194 ms total)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (18 ms)
+56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2473 ms total)
 56: 
 56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/0
@@ -143765,7 +143854,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (31 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (35 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/1
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 56: 
Last frame          0 time    0.000   
@@ -143796,7 +143885,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (31 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (35 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/2
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 56: 
Last frame          0 time    0.000   
@@ -143827,7 +143916,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (31 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (35 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/3
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 56: 
Last frame          0 time    0.000   
@@ -143858,7 +143947,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (31 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (35 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/4
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 56: 
Last frame          0 time    0.000   
@@ -143889,7 +143978,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (33 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (37 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/5
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 56: 
Last frame          0 time    0.000   
@@ -143920,7 +144009,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (33 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (37 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/6
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 56: 
Last frame          0 time    0.000   
@@ -143951,7 +144040,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (32 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (37 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/7
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 56: 
Last frame          0 time    0.000   
@@ -143982,7 +144071,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (32 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (37 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/8
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -144013,7 +144102,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/9
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -144044,7 +144133,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/10
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -144075,7 +144164,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/11
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -144106,7 +144195,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/12
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -144137,7 +144226,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/13
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -144168,7 +144257,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (13 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/14
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -144199,7 +144288,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/15
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -144230,7 +144319,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/16
 56: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 56: 
Last frame          0 time  500.000   
@@ -144261,7 +144350,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/17
 56: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 56: 
Last frame          0 time  500.000   
@@ -144292,7 +144381,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/18
 56: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 56: 
Last frame          0 time  500.000   
@@ -144323,7 +144412,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/19
 56: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 56: 
Last frame          0 time  500.000   
@@ -144354,7 +144443,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/20
 56: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 56: 
Last frame          0 time  500.000   
@@ -144385,7 +144474,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/21
 56: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 56: 
Last frame          0 time  500.000   
@@ -144416,7 +144505,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/22
 56: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 56: 
Last frame          0 time  500.000   
@@ -144447,7 +144536,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/23
 56: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 56: 
Last frame          0 time  500.000   
@@ -144478,8 +144567,8 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (8 ms)
-56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (415 ms total)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (9 ms)
+56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (473 ms total)
 56: 
 56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0
@@ -144514,7 +144603,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (5 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -144547,7 +144636,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (5 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -144580,7 +144669,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (5 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -144613,7 +144702,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (5 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -144646,7 +144735,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -144679,7 +144768,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -144712,7 +144801,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -144745,7 +144834,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -144778,7 +144867,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (18 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -144811,7 +144900,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (18 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -144844,7 +144933,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (18 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -144877,7 +144966,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (18 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -144908,7 +144997,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (21 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (25 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -144939,7 +145028,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (21 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (25 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -144970,7 +145059,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (21 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (24 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -145001,7 +145090,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (21 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (25 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145034,7 +145123,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (4 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (5 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145067,7 +145156,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (4 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (5 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145100,7 +145189,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (4 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (5 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145133,7 +145222,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (4 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (5 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 56: 
Last frame          0 time    0.000   
@@ -145164,7 +145253,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 56: 
Last frame          0 time    0.000   
@@ -145195,7 +145284,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 56: 
Last frame          0 time    0.000   
@@ -145226,7 +145315,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 56: 
Last frame          0 time    0.000   
@@ -145257,7 +145346,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -145288,7 +145377,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -145319,7 +145408,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -145350,7 +145439,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (6 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -145381,7 +145470,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (6 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145414,7 +145503,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (23 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (26 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145447,7 +145536,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (23 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (25 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145480,7 +145569,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (22 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (24 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145513,7 +145602,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (22 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (25 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145546,7 +145635,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (19 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (20 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145579,7 +145668,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (18 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (20 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145612,7 +145701,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (18 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (20 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145645,7 +145734,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (18 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (20 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -145676,7 +145765,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -145707,7 +145796,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -145738,7 +145827,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -145769,7 +145858,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145802,7 +145891,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145835,7 +145924,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (20 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145868,7 +145957,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (19 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145901,7 +145990,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (18 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145934,7 +146023,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -145967,7 +146056,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146000,7 +146089,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146033,7 +146122,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146066,7 +146155,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146099,7 +146188,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146132,7 +146221,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146198,7 +146287,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (13 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146231,7 +146320,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146264,7 +146353,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146297,7 +146386,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146462,7 +146551,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (41 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (44 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146495,7 +146584,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (41 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (45 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146528,7 +146617,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (39 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (43 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146561,7 +146650,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (39 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (44 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146594,7 +146683,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146627,7 +146716,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146660,7 +146749,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146693,7 +146782,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146726,7 +146815,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146759,7 +146848,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146792,7 +146881,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146825,7 +146914,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146858,7 +146947,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (9 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146891,7 +146980,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (9 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146924,7 +147013,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (9 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146957,7 +147046,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (9 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (11 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -146990,7 +147079,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (18 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -147023,7 +147112,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (18 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -147056,7 +147145,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (15 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (18 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -147089,8 +147178,8 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (15 ms)
-56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1092 ms total)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (18 ms)
+56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1230 ms total)
 56: 
 56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0
@@ -147123,7 +147212,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (33 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (37 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 56: 
Last frame          0 time    0.000   
@@ -147154,7 +147243,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (33 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (37 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 56: 
Last frame          0 time    0.000   
@@ -147185,7 +147274,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (32 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (36 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 56: 
Last frame          0 time    0.000   
@@ -147216,7 +147305,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (32 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (37 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -147247,7 +147336,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -147278,7 +147367,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -147309,7 +147398,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -147340,7 +147429,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8
 56: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 56: 
Last frame          0 time  500.000   
@@ -147371,7 +147460,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9
 56: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 56: 
Last frame          0 time  500.000   
@@ -147402,7 +147491,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10
 56: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 56: 
Last frame          0 time  500.000   
@@ -147433,7 +147522,7 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11
 56: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 56: 
Last frame          0 time  500.000   
@@ -147464,8 +147553,8 @@
 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (8 ms)
-56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (209 ms total)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (9 ms)
+56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (240 ms total)
 56: 
 56: [----------] 3 tests from GyrateTests/GyrateModuleTest
 56: [ RUN      ] GyrateTests/GyrateModuleTest.Works/0
@@ -147473,7 +147562,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 56: Analyzed 2 frames, last time 10.000
-56: [       OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms)
+56: [       OK ] GyrateTests/GyrateModuleTest.Works/0 (5 ms)
 56: [ RUN      ] GyrateTests/GyrateModuleTest.Works/1
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
@@ -147485,8 +147574,8 @@
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 56: Analyzed 2 frames, last time 10.000
-56: [       OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms)
-56: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total)
+56: [       OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms)
+56: [----------] 3 tests from GyrateTests/GyrateModuleTest (14 ms total)
 56: 
 56: [----------] 6 tests from HBondTests/HbondModuleTest
 56: [ RUN      ] HBondTests/HbondModuleTest.Works/0
@@ -147495,21 +147584,21 @@
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 56: Analyzed 2 frames, last time 10.000
 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms)
-56: [       OK ] HBondTests/HbondModuleTest.Works/0 (7 ms)
+56: [       OK ] HBondTests/HbondModuleTest.Works/0 (8 ms)
 56: [ RUN      ] HBondTests/HbondModuleTest.Works/1
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 56: Analyzed 2 frames, last time 10.000
 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms)
-56: [       OK ] HBondTests/HbondModuleTest.Works/1 (7 ms)
+56: [       OK ] HBondTests/HbondModuleTest.Works/1 (8 ms)
 56: [ RUN      ] HBondTests/HbondModuleTest.Works/2
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 56: Analyzed 2 frames, last time 10.000
 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms)
-56: [       OK ] HBondTests/HbondModuleTest.Works/2 (38 ms)
+56: [       OK ] HBondTests/HbondModuleTest.Works/2 (39 ms)
 56: [ RUN      ] HBondTests/HbondModuleTest.Works/3
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
@@ -147517,14 +147606,14 @@
 56: Analyzed 2 frames, last time 10.000
 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms)
 56: Merging hbonds with Acceptor and Donor swapped
-56: [       OK ] HBondTests/HbondModuleTest.Works/3 (38 ms)
+56: [       OK ] HBondTests/HbondModuleTest.Works/3 (39 ms)
 56: [ RUN      ] HBondTests/HbondModuleTest.Works/4
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 56: Analyzed 2 frames, last time 10.000
 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms)
-56: [       OK ] HBondTests/HbondModuleTest.Works/4 (36 ms)
+56: [       OK ] HBondTests/HbondModuleTest.Works/4 (37 ms)
 56: [ RUN      ] HBondTests/HbondModuleTest.Works/5
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
@@ -147532,7 +147621,7 @@
 56: Analyzed 2 frames, last time 10.000
 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms)
 56: [       OK ] HBondTests/HbondModuleTest.Works/5 (36 ms)
-56: [----------] 6 tests from HBondTests/HbondModuleTest (184 ms total)
+56: [----------] 6 tests from HBondTests/HbondModuleTest (188 ms total)
 56: 
 56: [----------] 4 tests from MoleculeTests/ScatteringModule
 56: [ RUN      ] MoleculeTests/ScatteringModule.DirectMode/0
@@ -147557,7 +147646,7 @@
 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms)
+56: [       OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms)
 56: [ RUN      ] MoleculeTests/ScatteringModule.DirectMode/1
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 156 atoms
 56: 
Last frame          0 time    0.000   
@@ -147587,7 +147676,7 @@
 56: Acta Cryst. A 24 (1968) pp. 321
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/ScatteringModule.DirectMode/1 (166 ms)
+56: [       OK ] MoleculeTests/ScatteringModule.DirectMode/1 (160 ms)
 56: [ RUN      ] MoleculeTests/ScatteringModule.MCMode/0
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 156 atoms
 56: 
Last frame          0 time    0.000   
@@ -147610,7 +147699,7 @@
 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms)
+56: [       OK ] MoleculeTests/ScatteringModule.MCMode/0 (7 ms)
 56: [ RUN      ] MoleculeTests/ScatteringModule.MCMode/1
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 156 atoms
 56: 
Last frame          0 time    0.000   
@@ -147640,16 +147729,16 @@
 56: Acta Cryst. A 24 (1968) pp. 321
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/ScatteringModule.MCMode/1 (37 ms)
-56: [----------] 4 tests from MoleculeTests/ScatteringModule (216 ms total)
+56: [       OK ] MoleculeTests/ScatteringModule.MCMode/1 (39 ms)
+56: [----------] 4 tests from MoleculeTests/ScatteringModule (215 ms total)
 56: 
 56: [----------] Global test environment tear-down
-56: [==========] 385 tests from 24 test suites ran. (4969 ms total)
+56: [==========] 385 tests from 24 test suites ran. (5464 ms total)
 56: [  PASSED  ] 385 tests.
 56: 
 56:   YOU HAVE 1 DISABLED TEST
 56: 
-56/87 Test #56: TrajectoryAnalysisUnitTests ...............   Passed    5.01 sec
+56/87 Test #56: TrajectoryAnalysisUnitTests ...............   Passed    5.50 sec
 test 57
       Start 57: EnergyAnalysisUnitTests
 
@@ -147674,8 +147763,8 @@
 57: 
 57: 
 57: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg
-57: [       OK ] DhdlTest.ExtractDhdl (4 ms)
-57: [----------] 1 test from DhdlTest (4 ms total)
+57: [       OK ] DhdlTest.ExtractDhdl (6 ms)
+57: [----------] 1 test from DhdlTest (6 ms total)
 57: 
 57: [----------] 1 test from OriresTest
 57: [ RUN      ] OriresTest.ExtractOrires
@@ -147686,8 +147775,8 @@
 57: End your selection with 0
 57: Selecting all 7 orientation restraints
 57: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.002         
Reading energy frame      2 time    0.004         
Reading energy frame      3 time    0.006         
Reading energy frame      4 time    0.008         
Reading energy frame      5 time    0.010         
Reading energy frame      6 time    0.012         
Reading energy frame      7 time    0.014         
Reading energy frame      8 time    0.016         
Reading energy frame      9 time    0.018         
Reading energy frame     10 time    0.020         
Last energy frame read 10 time    0.020         
-57: [       OK ] OriresTest.ExtractOrires (6 ms)
-57: [----------] 1 test from OriresTest (6 ms total)
+57: [       OK ] OriresTest.ExtractOrires (5 ms)
+57: [----------] 1 test from OriresTest (5 ms total)
 57: 
 57: [----------] 5 tests from EnergyTest
 57: [ RUN      ] EnergyTest.ExtractEnergy
@@ -147718,7 +147807,7 @@
 57: Potential                  -34142.2         39    228.993   -62.8906  (kJ/mol)
 57: Kinetic En.                 6132.38       0.42    119.428  -0.266996  (kJ/mol)
 57: Total Energy               -28009.8         39    258.637   -63.1577  (kJ/mol)
-57: [       OK ] EnergyTest.ExtractEnergy (1 ms)
+57: [       OK ] EnergyTest.ExtractEnergy (3 ms)
 57: [ RUN      ] EnergyTest.ExtractEnergyByNumber
 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file
 57: 
@@ -147833,7 +147922,7 @@
 57: LJ (SR)                    -14.1095         --   0.384124   0.932214  (kJ/mol)
 57: 1/Viscosity                 57767.2         --    10666.2     -25998  (m s/kg)
 57: [       OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms)
-57: [----------] 5 tests from EnergyTest (4 ms total)
+57: [----------] 5 tests from EnergyTest (6 ms total)
 57: 
 57: [----------] 2 tests from ViscosityTest
 57: [ RUN      ] ViscosityTest.EinsteinViscosity
@@ -147859,7 +147948,7 @@
 57: Pressure                    5.34371        4.1    605.307   -4.88771  (bar)
 57: 
 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps
-57: [       OK ] ViscosityTest.EinsteinViscosity (17 ms)
+57: [       OK ] ViscosityTest.EinsteinViscosity (122 ms)
 57: [ RUN      ] ViscosityTest.EinsteinViscosityIntegral
 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file
 57: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.200         
Reading energy frame      2 time    0.400         
Reading energy frame      3 time    0.600         
Reading energy frame      4 time    0.800         
Reading energy frame      5 time    1.000         
Reading energy frame      6 time    1.200         
Reading energy frame      7 time    1.400         
Reading energy frame      8 time    1.600         
Reading energy frame      9 time    1.800         
Reading energy frame     10 time    2.000         
Reading energy frame     11 time    2.200         
Reading energy frame     12 time    2.400         
Reading energy frame     13 time    2.600         
Reading energy frame     14 time    2.800         
Reading energy frame     15 time    3.000         
Reading energy frame     16 time    3.200         
Reading energy frame     17 time    3.400         
Reading energy frame     18 time    3.600         
Reading energy frame     19 time    3.800         
Reading energy frame     20 time    4.000         
Reading energy frame     30 time    6.000         
Reading energy frame     40 time    8.000         
Reading energy frame     50 time   10.000         
Last energy frame read 50 time   10.000         
@@ -147883,13 +147972,13 @@
 57: Pressure                    5.34371        4.1    605.307   -4.88771  (bar)
 57: 
 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps
-57: [       OK ] ViscosityTest.EinsteinViscosityIntegral (12 ms)
-57: [----------] 2 tests from ViscosityTest (29 ms total)
+57: [       OK ] ViscosityTest.EinsteinViscosityIntegral (107 ms)
+57: [----------] 2 tests from ViscosityTest (230 ms total)
 57: 
 57: [----------] Global test environment tear-down
-57: [==========] 11 tests from 5 test suites ran. (45 ms total)
+57: [==========] 11 tests from 5 test suites ran. (249 ms total)
 57: [  PASSED  ] 11 tests.
-57/87 Test #57: EnergyAnalysisUnitTests ...................   Passed    0.06 sec
+57/87 Test #57: EnergyAnalysisUnitTests ...................   Passed    0.26 sec
 test 58
       Start 58: ToolUnitTests
 
@@ -147929,7 +148018,7 @@
 58: 
 58: 
 58: There were 4 NOTEs
-58: Setting the LD random seed to -134234259
+58: Setting the LD random seed to -134611009
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -147957,7 +148046,7 @@
 58:    comm-mode                      = Linear
 58:    nstcomm                        = 100
 58:    bd-fric                        = 0
-58:    ld-seed                        = -134234259
+58:    ld-seed                        = -134611009
 58:    emtol                          = 10
 58:    emstep                         = 0.01
 58:    niter                          = 20
@@ -150858,12 +150947,12 @@
 58: Compressed X:     156  (total 156 atoms)
 58: Or. Res. Fit:     156  (total 156 atoms)
 58: QMMM        :     156  (total 156 atoms)
-58: [       OK ] DumpTest.WorksWithTpr (3 ms)
+58: [       OK ] DumpTest.WorksWithTpr (34 ms)
 58: [ RUN      ] DumpTest.WorksWithTprAndMdpWriting
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 58: [       OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms)
-58: [----------] 2 tests from DumpTest (4 ms total)
+58: [----------] 2 tests from DumpTest (35 ms total)
 58: 
 58: [----------] 3 tests from HelpwritingTest
 58: [ RUN      ] HelpwritingTest.ConvertTprWritesHelp
@@ -151084,7 +151173,7 @@
 58: 
 58: 
 58: There were 4 NOTEs
-58: Setting the LD random seed to -1141056513
+58: Setting the LD random seed to 1610014206
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -151155,7 +151244,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-58: Setting the LD random seed to -268460049
+58: Setting the LD random seed to 1065349107
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -151203,7 +151292,7 @@
 58:   Run end step                                  200000     
 58:   Run end time                                     200 ps  
 58: 
-58: [       OK ] ConvertTprTest.ExtendRuntimeExtensionTest (254 ms)
+58: [       OK ] ConvertTprTest.ExtendRuntimeExtensionTest (263 ms)
 58: [ RUN      ] ConvertTprTest.UntilRuntimeExtensionTest
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]:
@@ -151238,7 +151327,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-58: Setting the LD random seed to -46177
+58: Setting the LD random seed to 1543215069
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -151268,7 +151357,7 @@
 58:   Run end step                                  100000     
 58:   Run end time                                     100 ps  
 58: 
-58: [       OK ] ConvertTprTest.UntilRuntimeExtensionTest (251 ms)
+58: [       OK ] ConvertTprTest.UntilRuntimeExtensionTest (259 ms)
 58: [ RUN      ] ConvertTprTest.nstepRuntimeExtensionTest
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]:
@@ -151304,7 +151393,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 58: Setting nsteps to 102
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-58: Setting the LD random seed to -1950488923
+58: Setting the LD random seed to -389498210
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -151333,7 +151422,7 @@
 58:   Run end step                                     102     
 58:   Run end time                                   0.102 ps  
 58: 
-58: [       OK ] ConvertTprTest.nstepRuntimeExtensionTest (251 ms)
+58: [       OK ] ConvertTprTest.nstepRuntimeExtensionTest (254 ms)
 58: [ RUN      ] ConvertTprTest.generateVelocitiesTest
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]:
@@ -151368,7 +151457,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
-58: Setting the LD random seed to -536920145
+58: Setting the LD random seed to -684330178
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -151380,8 +151469,8 @@
 58: Analysing Protein...
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] ConvertTprTest.generateVelocitiesTest (252 ms)
-58: [----------] 4 tests from ConvertTprTest (1009 ms total)
+58: [       OK ] ConvertTprTest.generateVelocitiesTest (257 ms)
+58: [----------] 4 tests from ConvertTprTest (1035 ms total)
 58: 
 58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats
 58: [ RUN      ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr
@@ -151740,7 +151829,7 @@
 58: 
 58: 
 58: Note that major changes are planned in future for trjconv, to improve usability and utility.
-58: [       OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (0 ms)
+58: [       OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (2 ms)
 58: [ RUN      ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00
 58: Will write trr: Trajectory in portable xdr format
 58: Reading frames from gro file 'Generated by trjconv t=   0.00000 step= 0', 6 atoms.
@@ -151935,12 +152024,12 @@
 58: 
 58: Note that major changes are planned in future for trjconv, to improve usability and utility.
 58: [       OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms)
-58: [----------] 30 tests from Works/TrjconvDumpTest (8 ms total)
+58: [----------] 30 tests from Works/TrjconvDumpTest (11 ms total)
 58: 
 58: [----------] Global test environment tear-down
-58: [==========] 62 tests from 7 test suites ran. (1581 ms total)
+58: [==========] 62 tests from 7 test suites ran. (2112 ms total)
 58: [  PASSED  ] 62 tests.
-58/87 Test #58: ToolUnitTests .............................   Passed    1.60 sec
+58/87 Test #58: ToolUnitTests .............................   Passed    2.15 sec
 test 59
       Start 59: FileIOTests
 
@@ -151967,10 +152056,10 @@
 59: 
 59: [----------] 2 tests from FileMD5Test
 59: [ RUN      ] FileMD5Test.CanComputeMD5
-59: [       OK ] FileMD5Test.CanComputeMD5 (1 ms)
+59: [       OK ] FileMD5Test.CanComputeMD5 (0 ms)
 59: [ RUN      ] FileMD5Test.ReturnsErrorIfFileModeIsWrong
 59: [       OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms)
-59: [----------] 2 tests from FileMD5Test (1 ms total)
+59: [----------] 2 tests from FileMD5Test (0 ms total)
 59: 
 59: [----------] 4 tests from FileTypeTest
 59: [ RUN      ] FileTypeTest.CorrectValueForEmptyString
@@ -152000,8 +152089,8 @@
 59: [ RUN      ] MrcDensityMap.ReadsCoordinateTransformationFromFile
 59: [       OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms)
 59: [ RUN      ] MrcDensityMap.ReadsDensityDataFromFile
-59: [       OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms)
-59: [----------] 4 tests from MrcDensityMap (2 ms total)
+59: [       OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms)
+59: [----------] 4 tests from MrcDensityMap (0 ms total)
 59: 
 59: [----------] 8 tests from MrcDensityMapHeaderTest
 59: [ RUN      ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader
@@ -152114,7 +152203,7 @@
 59: [       OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms)
 59: [ RUN      ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3
 59: [       OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms)
-59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (2 ms total)
+59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total)
 59: 
 59: [----------] 360 tests from FileTypeMatch/FileTypeTest
 59: [ RUN      ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0
@@ -152562,7 +152651,7 @@
 59: [ RUN      ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/41
 59: [       OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/41 (0 ms)
 59: [ RUN      ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/42
-59: [       OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/42 (0 ms)
+59: [       OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/42 (23 ms)
 59: [ RUN      ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/43
 59: [       OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/43 (0 ms)
 59: [ RUN      ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/44
@@ -152837,7 +152926,7 @@
 59: [       OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms)
 59: [ RUN      ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179
 59: [       OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms)
-59: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total)
+59: [----------] 360 tests from FileTypeMatch/FileTypeTest (24 ms total)
 59: 
 59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest
 59: [ RUN      ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0
@@ -152848,12 +152937,12 @@
 59: [       OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms)
 59: [ RUN      ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3
 59: [       OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms)
-59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total)
+59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total)
 59: 
 59: [----------] Global test environment tear-down
-59: [==========] 413 tests from 15 test suites ran. (11 ms total)
+59: [==========] 413 tests from 15 test suites ran. (28 ms total)
 59: [  PASSED  ] 413 tests.
-59/87 Test #59: FileIOTests ...............................   Passed    0.05 sec
+59/87 Test #59: FileIOTests ...............................   Passed    0.06 sec
 test 60
       Start 60: SelectionUnitTests
 
@@ -152898,7 +152987,7 @@
 60: [       OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms)
 60: [ RUN      ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative
 60: [       OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms)
-60: [----------] 15 tests from IndexBlockTest (2 ms total)
+60: [----------] 15 tests from IndexBlockTest (0 ms total)
 60: 
 60: [----------] 11 tests from IndexMapTest
 60: [ RUN      ] IndexMapTest.InitializesAtomBlock
@@ -152918,12 +153007,12 @@
 60: [ RUN      ] IndexMapTest.MapsSingleBlock
 60: [       OK ] IndexMapTest.MapsSingleBlock (0 ms)
 60: [ RUN      ] IndexMapTest.MapsResidueBlocks
-60: [       OK ] IndexMapTest.MapsResidueBlocks (0 ms)
+60: [       OK ] IndexMapTest.MapsResidueBlocks (1 ms)
 60: [ RUN      ] IndexMapTest.MapsResidueBlocksWithMask
 60: [       OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms)
 60: [ RUN      ] IndexMapTest.HandlesMultipleRequests
 60: [       OK ] IndexMapTest.HandlesMultipleRequests (0 ms)
-60: [----------] 11 tests from IndexMapTest (3 ms total)
+60: [----------] 11 tests from IndexMapTest (2 ms total)
 60: 
 60: [----------] 3 tests from IndexGroupsAndNamesTest
 60: [ RUN      ] IndexGroupsAndNamesTest.containsNames
@@ -152936,23 +153025,23 @@
 60: 
 60: [----------] 15 tests from NeighborhoodSearchTest
 60: [ RUN      ] NeighborhoodSearchTest.SimpleSearch
-60: [       OK ] NeighborhoodSearchTest.SimpleSearch (23 ms)
+60: [       OK ] NeighborhoodSearchTest.SimpleSearch (8 ms)
 60: [ RUN      ] NeighborhoodSearchTest.SimpleSearchXY
-60: [       OK ] NeighborhoodSearchTest.SimpleSearchXY (18 ms)
+60: [       OK ] NeighborhoodSearchTest.SimpleSearchXY (8 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchBox
-60: [       OK ] NeighborhoodSearchTest.GridSearchBox (2 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSearchBox (1 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchTriclinic
-60: [       OK ] NeighborhoodSearchTest.GridSearchTriclinic (7 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSearchTriclinic (4 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearch2DPBC
-60: [       OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchNoPBC
-60: [       OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchXYBox
-60: [       OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms)
 60: [ RUN      ] NeighborhoodSearchTest.SimpleSelfPairsSearch
 60: [       OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSelfPairsSearch
-60: [       OK ] NeighborhoodSearchTest.GridSelfPairsSearch (28 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSelfPairsSearch (21 ms)
 60: [ RUN      ] NeighborhoodSearchTest.HandlesConcurrentSearches
 60: [       OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms)
 60: [ RUN      ] NeighborhoodSearchTest.HandlesNoPBC
@@ -152965,7 +153054,7 @@
 60: [       OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchExclusions
 60: [       OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms)
-60: [----------] 15 tests from NeighborhoodSearchTest (91 ms total)
+60: [----------] 15 tests from NeighborhoodSearchTest (52 ms total)
 60: 
 60: [----------] 13 tests from PositionCalculationTest
 60: [ RUN      ] PositionCalculationTest.ComputesAtomPositions
@@ -153026,7 +153115,7 @@
 60: [ RUN      ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2
 60: [       OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 (0 ms)
 60: [ RUN      ] SelectionCollectionTest.HandlesUnsortedGroupReference
-60: [       OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (0 ms)
+60: [       OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (1 ms)
 60: [ RUN      ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed
 60: [       OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (0 ms)
 60: [ RUN      ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup
@@ -153062,7 +153151,7 @@
 60: [ RUN      ] SelectionCollectionTest.CanCopyEmptyCollection
 60: [       OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms)
 60: [ RUN      ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately
-60: [       OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms)
+60: [       OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (1 ms)
 60: [----------] 33 tests from SelectionCollectionTest (7 ms total)
 60: 
 60: [----------] 14 tests from SelectionCollectionInteractiveTest
@@ -153094,7 +153183,7 @@
 60: [       OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms)
 60: [ RUN      ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively
 60: [       OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms)
-60: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total)
+60: [----------] 14 tests from SelectionCollectionInteractiveTest (2 ms total)
 60: 
 60: [----------] 70 tests from SelectionCollectionDataTest
 60: [ RUN      ] SelectionCollectionDataTest.HandlesAllNone
@@ -153144,13 +153233,13 @@
 60: [ RUN      ] SelectionCollectionDataTest.HandlesWithinKeyword
 60: [       OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword
-60: [       OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms)
+60: [       OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (2 ms)
 60: [ RUN      ] SelectionCollectionDataTest.HandlesPermuteModifier
 60: [       OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.HandlesPlusModifier
-60: [       OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms)
+60: [       OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.HandlesMergeModifier
-60: [       OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms)
+60: [       OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms)
 60: [ RUN      ] SelectionCollectionDataTest.ComputesMassesAndCharges
 60: [       OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology
@@ -153164,7 +153253,7 @@
 60: [ RUN      ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed
 60: [       OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections
-60: [       OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms)
+60: [       OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms)
 60: [ RUN      ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed
 60: [       OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.HandlesConstantPositions
@@ -153234,10 +153323,10 @@
 60: [ RUN      ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation
 60: [       OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent
-60: [       OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms)
+60: [       OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (1 ms)
 60: [ RUN      ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation
 60: [       OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms)
-60: [----------] 70 tests from SelectionCollectionDataTest (32 ms total)
+60: [----------] 70 tests from SelectionCollectionDataTest (33 ms total)
 60: 
 60: [----------] 17 tests from SelectionOptionTest
 60: [ RUN      ] SelectionOptionTest.ParsesSimpleSelection
@@ -153278,7 +153367,7 @@
 60: 
 60: [----------] 9 tests from SelectionFileOptionTest
 60: [ RUN      ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile
-60: [       OK ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile (0 ms)
+60: [       OK ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile (1 ms)
 60: [ RUN      ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions
 60: [       OK ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions (0 ms)
 60: [ RUN      ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile
@@ -153295,12 +153384,12 @@
 60: [       OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms)
 60: [ RUN      ] SelectionFileOptionTest.GivesErrorWithMultipleFiles
 60: [       OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms)
-60: [----------] 9 tests from SelectionFileOptionTest (1 ms total)
+60: [----------] 9 tests from SelectionFileOptionTest (2 ms total)
 60: 
 60: [----------] Global test environment tear-down
-60: [==========] 201 tests from 11 test suites ran. (148 ms total)
+60: [==========] 201 tests from 11 test suites ran. (107 ms total)
 60: [  PASSED  ] 201 tests.
-60/87 Test #60: SelectionUnitTests ........................   Passed    0.17 sec
+60/87 Test #60: SelectionUnitTests ........................   Passed    0.14 sec
 test 61
       Start 61: MdrunOutputTests
 
@@ -153311,8 +153400,8 @@
 61: [----------] Global test environment set-up.
 61: [----------] 1 test from MdrunTest
 61: [ RUN      ] MdrunTest.WritesHelp
-61: [       OK ] MdrunTest.WritesHelp (17 ms)
-61: [----------] 1 test from MdrunTest (17 ms total)
+61: [       OK ] MdrunTest.WritesHelp (8 ms)
+61: [----------] 1 test from MdrunTest (8 ms total)
 61: 
 61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput
 61: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0
@@ -153344,7 +153433,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc2'
 61: 1 steps,      0.0 ps.
-61: Setting the LD random seed to -814286897
+61: Setting the LD random seed to -105065490
 61: 
 61: Generated 3 of the 3 non-bonded parameter combinations
 61: 
@@ -153365,9 +153454,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.004        0.002      194.8
+61:        Time:        0.062        0.031      199.6
 61:                  (ns/day)    (hour/ns)
-61: Performance:       76.916        0.312
+61: Performance:        5.521        4.347
 61: 
Reading frame       0 time    0.000   
 61: # Atoms  6
 61: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -153382,7 +153471,7 @@
 61: Forces           0
 61: Box              2    0.001
 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc
-61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (10 ms)
+61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (67 ms)
 61: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1
 61: Generating 1-4 interactions: fudge = 0.5
 61: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -153412,7 +153501,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc2'
 61: 1 steps,      0.0 ps.
-61: Setting the LD random seed to -16809985
+61: Setting the LD random seed to -1085278244
 61: 
 61: Generated 3 of the 3 non-bonded parameter combinations
 61: 
@@ -153433,9 +153522,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.002        0.001      189.4
+61:        Time:        0.016        0.008      198.4
 61:                  (ns/day)    (hour/ns)
-61: Performance:      200.713        0.120
+61: Performance:       21.590        1.112
 61: 
Reading frame       0 time    0.000   
 61: # Atoms  6
 61: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -153450,7 +153539,7 @@
 61: Forces           0
 61: Box              2    0.001
 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc
-61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (6 ms)
+61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (12 ms)
 61: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2
 61: Generating 1-4 interactions: fudge = 0.5
 61: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -153480,7 +153569,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc2'
 61: 1 steps,      0.0 ps.
-61: Setting the LD random seed to -336594114
+61: Setting the LD random seed to -1208068117
 61: 
 61: Generated 3 of the 3 non-bonded parameter combinations
 61: 
@@ -153500,10 +153589,13 @@
 61: 
 61: Writing final coordinates.
 61: 
+61: NOTE: 16 % of the run time was spent in pair search,
+61:       you might want to increase nstlist (this has no effect on accuracy)
+61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.001        0.001      186.1
+61:        Time:        0.021        0.011      198.9
 61:                  (ns/day)    (hour/ns)
-61: Performance:      296.553        0.081
+61: Performance:       16.321        1.471
 61: 
Reading frame       0 time    0.000   
 61: # Atoms  3
 61: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -153518,8 +153610,8 @@
 61: Forces           0
 61: Box              2    0.001
 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc
-61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (6 ms)
-61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (23 ms total)
+61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (21 ms)
+61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (101 ms total)
 61: 
 61: [----------] 2 tests from Argon12/OutputFiles
 61: [ RUN      ] Argon12/OutputFiles.FilesArePresent/0
@@ -153570,10 +153662,10 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.002        0.001      192.2
+61:        Time:        0.116        0.058      199.8
 61:                  (ns/day)    (hour/ns)
-61: Performance:     1750.169        0.014
-61: [       OK ] Argon12/OutputFiles.FilesArePresent/0 (5 ms)
+61: Performance:       25.234        0.951
+61: [       OK ] Argon12/OutputFiles.FilesArePresent/0 (66 ms)
 61: [ RUN      ] Argon12/OutputFiles.FilesArePresent/1
 61: 
 61: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]:
@@ -153622,11 +153714,11 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.002        0.001      196.0
+61:        Time:        0.133        0.066      199.9
 61:                  (ns/day)    (hour/ns)
-61: Performance:     1231.134        0.019
-61: [       OK ] Argon12/OutputFiles.FilesArePresent/1 (6 ms)
-61: [----------] 2 tests from Argon12/OutputFiles (12 ms total)
+61: Performance:       22.124        1.085
+61: [       OK ] Argon12/OutputFiles.FilesArePresent/1 (73 ms)
+61: [----------] 2 tests from Argon12/OutputFiles (140 ms total)
 61: 
 61: [----------] 3 tests from MdrunCanWrite/Trajectories
 61: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0
@@ -153652,7 +153744,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 6 steps,      0.0 ps.
-61: Setting the LD random seed to -16783538
+61: Setting the LD random seed to -1221509761
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -153673,10 +153765,10 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.006        0.003      197.3
+61:        Time:        0.069        0.034      199.7
 61:                  (ns/day)    (hour/ns)
-61: Performance:      195.900        0.123
-61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (9 ms)
+61: Performance:       17.538        1.368
+61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (44 ms)
 61: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1
 61: Number of degrees of freedom in T-Coupling group System is 12.00
 61: 
@@ -153700,7 +153792,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 6 steps,      0.0 ps.
-61: Setting the LD random seed to -8667722
+61: Setting the LD random seed to -35955781
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -153721,10 +153813,10 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.004        0.002      196.3
+61:        Time:        0.068        0.034      199.6
 61:                  (ns/day)    (hour/ns)
-61: Performance:      269.319        0.089
-61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (7 ms)
+61: Performance:       17.800        1.348
+61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (44 ms)
 61: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2
 61: Number of degrees of freedom in T-Coupling group System is 12.00
 61: 
@@ -153748,7 +153840,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 6 steps,      0.0 ps.
-61: Setting the LD random seed to 2134785189
+61: Setting the LD random seed to -218400897
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -153769,11 +153861,11 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.003        0.002      194.4
+61:        Time:        0.067        0.033      199.7
 61:                  (ns/day)    (hour/ns)
-61: Performance:      398.917        0.060
-61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (7 ms)
-61: [----------] 3 tests from MdrunCanWrite/Trajectories (24 ms total)
+61: Performance:       18.146        1.323
+61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (43 ms)
+61: [----------] 3 tests from MdrunCanWrite/Trajectories (133 ms total)
 61: 
 61: [----------] 3 tests from MdrunCanWrite/NptTrajectories
 61: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0
@@ -153799,7 +153891,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 2 steps,      0.0 ps.
-61: Setting the LD random seed to -1048593
+61: Setting the LD random seed to -553812110
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -153820,10 +153912,10 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.001        0.001      190.6
+61:        Time:        0.035        0.018      199.4
 61:                  (ns/day)    (hour/ns)
-61: Performance:      357.502        0.067
-61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (5 ms)
+61: Performance:       14.615        1.642
+61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (28 ms)
 61: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1
 61: 
 61: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]:
@@ -153855,7 +153947,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 2 steps,      0.0 ps.
-61: Setting the LD random seed to -419467545
+61: Setting the LD random seed to -570426417
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -153876,10 +153968,10 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.001        0.001      190.7
+61:        Time:        0.036        0.018      199.4
 61:                  (ns/day)    (hour/ns)
-61: Performance:      364.331        0.066
-61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (5 ms)
+61: Performance:       14.270        1.682
+61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (29 ms)
 61: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2
 61: Number of degrees of freedom in T-Coupling group System is 12.00
 61: 
@@ -153903,7 +153995,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 2 steps,      0.0 ps.
-61: Setting the LD random seed to -135752
+61: Setting the LD random seed to -298493858
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -153924,16 +154016,16 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.001        0.001      190.7
+61:        Time:        0.035        0.018      199.4
 61:                  (ns/day)    (hour/ns)
-61: Performance:      343.062        0.070
-61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (5 ms)
-61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (16 ms total)
+61: Performance:       14.558        1.649
+61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (28 ms)
+61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (85 ms total)
 61: 
 61: [----------] Global test environment tear-down
-61: [==========] 12 tests from 5 test suites ran. (131 ms total)
+61: [==========] 12 tests from 5 test suites ran. (501 ms total)
 61: [  PASSED  ] 12 tests.
-61/87 Test #61: MdrunOutputTests ..........................   Passed    0.15 sec
+61/87 Test #61: MdrunOutputTests ..........................   Passed    0.52 sec
 test 62
       Start 62: MdrunModulesTests
 
@@ -153970,14 +154062,14 @@
 62: Maximum force     =  4.50998690851897e+03 on atom 3
 62: Norm of force     =  1.68168494163492e+03
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -144965889
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to 425400167
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
 62: Excluding 1 bonded neighbours molecule type 'Argon'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (10 ms)
+62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (16 ms)
 62: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation
 62: Number of degrees of freedom in T-Coupling group rest is 33.00
 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -154005,18 +154097,18 @@
 62: Maximum force     =  7.39548334240075e+03 on atom 2
 62: Norm of force     =  2.78250777177324e+03
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -542156161
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to 1859910223
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
 62: Excluding 1 bonded neighbours molecule type 'Argon'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (7 ms)
+62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (15 ms)
 62: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff
 62: 
 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out.
-62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (8 ms)
+62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (14 ms)
 62: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix
 62: Number of degrees of freedom in T-Coupling group rest is 33.00
 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -154046,18 +154138,18 @@
 62: Maximum force     =  7.47247842297763e+03 on atom 2
 62: Norm of force     =  2.77579925913607e+03
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         Setting the LD random seed to 1339334463
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         Setting the LD random seed to -8413186
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
 62: Excluding 1 bonded neighbours molecule type 'Argon'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (9 ms)
+62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (38 ms)
 62: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff
 62: 
 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out.
-62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (9 ms)
+62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (13 ms)
 62: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix
 62: Number of degrees of freedom in T-Coupling group rest is 33.00
 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -154085,14 +154177,14 @@
 62: Maximum force     =  4.50998690851897e+03 on atom 3
 62: Norm of force     =  1.68168494163492e+03
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -1888092193
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -50409473
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
 62: Excluding 1 bonded neighbours molecule type 'Argon'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (9 ms)
+62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (15 ms)
 62: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy
 62: Number of degrees of freedom in T-Coupling group rest is 33.00
 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -154120,23 +154212,23 @@
 62: Maximum force     =  6.78276506555709e+03 on atom 2
 62: Norm of force     =  1.96088641457984e+03
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to 1606086399
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -402787619
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
 62: Excluding 1 bonded neighbours molecule type 'Argon'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (10 ms)
+62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (16 ms)
 62: [ RUN      ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch
 62: 
 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out.
-62: Setting the LD random seed to -1074469251
+62: Setting the LD random seed to -34078753
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
 62: Excluding 1 bonded neighbours molecule type 'Argon'
-62: [       OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (10 ms)
+62: [       OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (16 ms)
 62: [ RUN      ] DensityFittingTest.CheckpointWorks
 62: 
 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]:
@@ -154163,7 +154255,7 @@
 62:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 62: starting mdrun 'Argon'
 62: 2 steps,      0.0 ps.
-62: Setting the LD random seed to -27304129
+62: Setting the LD random seed to -117481497
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
@@ -154181,10 +154273,13 @@
 62: 
 62: Writing final coordinates.
 62: 
+62: NOTE: 11 % of the run time was spent in pair search,
+62:       you might want to increase nstlist (this has no effect on accuracy)
+62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.005        0.002      194.4
+62:        Time:        0.032        0.016      199.5
 62:                  (ns/day)    (hour/ns)
-62: Performance:      103.806        0.231
+62: Performance:       16.393        1.464
 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 62: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps
 62: Can not increase nstlist because an NVE ensemble is used
@@ -154203,12 +154298,12 @@
 62: Writing final coordinates.
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.002        0.001      187.5
+62:        Time:        0.036        0.018      199.5
 62:                  (ns/day)    (hour/ns)
-62: Performance:      385.027        0.062
+62: Performance:       24.157        0.994
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.002         
Last energy frame read 1 time    0.002         [       OK ] DensityFittingTest.CheckpointWorks (16 ms)
-62: [----------] 9 tests from DensityFittingTest (93 ms total)
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.002         
Last energy frame read 1 time    0.002         [       OK ] DensityFittingTest.CheckpointWorks (48 ms)
+62: [----------] 9 tests from DensityFittingTest (195 ms total)
 62: 
 62: [----------] 4 tests from MimicTest
 62: [ RUN      ] MimicTest.OneQuantumMol
@@ -154248,15 +154343,15 @@
 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 62: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 62: 
-62: NOTE: 18 % of the run time was spent in pair search,
+62: NOTE: 48 % of the run time was spent in pair search,
 62:       you might want to increase nstlist (this has no effect on accuracy)
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.001        0.000      183.8
+62:        Time:        0.007        0.003      199.0
 62:                  (ns/day)    (hour/ns)
-62: Performance:      301.990        0.079
+62: Performance:       24.843        0.966
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 1431362879
+62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1210551299
 62: 
 62: Generated 10 of the 10 non-bonded parameter combinations
 62: 
@@ -154265,7 +154360,7 @@
 62: Excluding 2 bonded neighbours molecule type 'SOL'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] MimicTest.OneQuantumMol (7 ms)
+62: [       OK ] MimicTest.OneQuantumMol (8 ms)
 62: [ RUN      ] MimicTest.AllQuantumMol
 62: 
 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]:
@@ -154303,15 +154398,15 @@
 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 62: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 62: 
-62: NOTE: 14 % of the run time was spent in pair search,
+62: NOTE: 48 % of the run time was spent in pair search,
 62:       you might want to increase nstlist (this has no effect on accuracy)
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.001        0.000      187.2
+62:        Time:        0.007        0.003      199.0
 62:                  (ns/day)    (hour/ns)
-62: Performance:      241.110        0.100
+62: Performance:       24.949        0.962
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -405801478
+62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -139653196
 62: 
 62: Generated 10 of the 10 non-bonded parameter combinations
 62: 
@@ -154320,7 +154415,7 @@
 62: Excluding 2 bonded neighbours molecule type 'SOL'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] MimicTest.AllQuantumMol (7 ms)
+62: [       OK ] MimicTest.AllQuantumMol (8 ms)
 62: [ RUN      ] MimicTest.TwoQuantumMol
 62: 
 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]:
@@ -154358,15 +154453,15 @@
 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 62: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 62: 
-62: NOTE: 18 % of the run time was spent in pair search,
+62: NOTE: 48 % of the run time was spent in pair search,
 62:       you might want to increase nstlist (this has no effect on accuracy)
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.000        0.000      184.8
+62:        Time:        0.007        0.003      198.9
 62:                  (ns/day)    (hour/ns)
-62: Performance:      343.496        0.070
+62: Performance:       24.836        0.966
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 1608384171
+62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -33570882
 62: 
 62: Generated 10 of the 10 non-bonded parameter combinations
 62: 
@@ -154375,7 +154470,7 @@
 62: Excluding 2 bonded neighbours molecule type 'SOL'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] MimicTest.TwoQuantumMol (6 ms)
+62: [       OK ] MimicTest.TwoQuantumMol (8 ms)
 62: [ RUN      ] MimicTest.BondCuts
 62: 
 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]:
@@ -154413,15 +154508,15 @@
 62: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms.
 62: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 62: 
-62: NOTE: 13 % of the run time was spent in pair search,
+62: NOTE: 38 % of the run time was spent in pair search,
 62:       you might want to increase nstlist (this has no effect on accuracy)
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.001        0.001      194.3
+62:        Time:        0.009        0.004      199.0
 62:                  (ns/day)    (hour/ns)
-62: Performance:      128.735        0.186
+62: Performance:       19.436        1.235
 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 446561489
+62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -4215297
 62: 
 62: Generated 2211 of the 2211 non-bonded parameter combinations
 62: 
@@ -154438,8 +154533,8 @@
 62: Note that mdrun will redetermine rlist based on the actual pair-list setup
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] MimicTest.BondCuts (17 ms)
-62: [----------] 4 tests from MimicTest (39 ms total)
+62: [       OK ] MimicTest.BondCuts (16 ms)
+62: [----------] 4 tests from MimicTest (41 ms total)
 62: 
 62: [----------] 2 tests from WithIntegrator/ImdTest
 62: [ RUN      ] WithIntegrator/ImdTest.ImdCanRun/0
@@ -154477,11 +154572,11 @@
 62: IMD: Pulling from IMD remote is enabled (-imdpull).
 62: IMD: Setting port for connection requests to 0.
 62: IMD: Setting up incoming socket.
-62: IMD: Listening for IMD connection on port 35831.
+62: IMD: Listening for IMD connection on port 43855.
 62: IMD: -imdwait not set, starting simulation.
 62: starting mdrun 'Glycine'
 62: 2 steps,      0.0 ps.
-62: Setting the LD random seed to -268467297
+62: Setting the LD random seed to -156058247
 62: 
 62: Generated 20503 of the 20503 non-bonded parameter combinations
 62: 
@@ -154501,11 +154596,14 @@
 62: 
 62: Writing final coordinates.
 62: 
+62: NOTE: 11 % of the run time was spent in pair search,
+62:       you might want to increase nstlist (this has no effect on accuracy)
+62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.001        0.001      188.4
+62:        Time:        0.031        0.016      199.4
 62:                  (ns/day)    (hour/ns)
-62: Performance:      880.294        0.027
-62: [       OK ] WithIntegrator/ImdTest.ImdCanRun/0 (68 ms)
+62: Performance:       32.858        0.730
+62: [       OK ] WithIntegrator/ImdTest.ImdCanRun/0 (78 ms)
 62: [ RUN      ] WithIntegrator/ImdTest.ImdCanRun/1
 62: 
 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]:
@@ -154538,7 +154636,7 @@
 62: IMD: Pulling from IMD remote is enabled (-imdpull).
 62: IMD: Setting port for connection requests to 0.
 62: IMD: Setting up incoming socket.
-62: IMD: Listening for IMD connection on port 57565.
+62: IMD: Listening for IMD connection on port 37357.
 62: IMD: -imdwait not set, starting simulation.
 62: 
 62: Steepest Descents:
@@ -154554,7 +154652,7 @@
 62: Potential Energy  =  1.19770464690297e+03
 62: Maximum force     =  1.77948604657896e+04 on atom 9
 62: Norm of force     =  7.87328617833980e+03
-62: Setting the LD random seed to -872472650
+62: Setting the LD random seed to -1611795269
 62: 
 62: Generated 20503 of the 20503 non-bonded parameter combinations
 62: 
@@ -154563,13 +154661,13 @@
 62: Excluding 3 bonded neighbours molecule type 'Glycine'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] WithIntegrator/ImdTest.ImdCanRun/1 (59 ms)
-62: [----------] 2 tests from WithIntegrator/ImdTest (128 ms total)
+62: [       OK ] WithIntegrator/ImdTest.ImdCanRun/1 (75 ms)
+62: [----------] 2 tests from WithIntegrator/ImdTest (154 ms total)
 62: 
 62: [----------] Global test environment tear-down
-62: [==========] 15 tests from 3 test suites ran. (298 ms total)
+62: [==========] 15 tests from 3 test suites ran. (417 ms total)
 62: [  PASSED  ] 15 tests.
-62/87 Test #62: MdrunModulesTests .........................   Passed    0.32 sec
+62/87 Test #62: MdrunModulesTests .........................   Passed    0.45 sec
 test 63
       Start 63: MdrunIOTests
 
@@ -154600,7 +154698,7 @@
 63: 
 63: 
 63: There were 3 NOTEs
-63: Setting the LD random seed to 1861155695
+63: Setting the LD random seed to -562430497
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -154617,7 +154715,7 @@
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
 63: 
 63: This run will generate roughly 0 Mb of data
-63: [       OK ] GromppTest.EmptyMdpFileWorks (7 ms)
+63: [       OK ] GromppTest.EmptyMdpFileWorks (2 ms)
 63: [ RUN      ] GromppTest.SimulatedAnnealingWorks
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]:
@@ -154645,7 +154743,7 @@
 63: 
 63: 
 63: There were 3 NOTEs
-63: Setting the LD random seed to 531619695
+63: Setting the LD random seed to -2015442961
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -154662,7 +154760,7 @@
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
 63: 
 63: This run will generate roughly 0 Mb of data
-63: [       OK ] GromppTest.SimulatedAnnealingWorks (6 ms)
+63: [       OK ] GromppTest.SimulatedAnnealingWorks (4 ms)
 63: [ RUN      ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]:
@@ -154696,7 +154794,7 @@
 63: 
 63: 
 63: There were 3 NOTEs
-63: Setting the LD random seed to -673612099
+63: Setting the LD random seed to 1039031046
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -154713,9 +154811,9 @@
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
 63: 
 63: This run will generate roughly 0 Mb of data
-63: [       OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (6 ms)
+63: [       OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms)
 63: [ RUN      ] GromppTest.DeathTestHandlesNoMaxwarnError
-63: Setting the LD random seed to -41964877
+63: Setting the LD random seed to -536873829
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -154732,7 +154830,7 @@
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
 63: 
 63: This run will generate roughly 0 Mb of data
-63: [       OK ] GromppTest.DeathTestHandlesNoMaxwarnError (9 ms)
+63: [       OK ] GromppTest.DeathTestHandlesNoMaxwarnError (14 ms)
 63: [ RUN      ] GromppTest.HandlesMaxwarn
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]:
@@ -154756,7 +154854,7 @@
 63: There were 2 NOTEs
 63: 
 63: There was 1 WARNING
-63: Setting the LD random seed to -1010925575
+63: Setting the LD random seed to 2144821243
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -154773,9 +154871,9 @@
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
 63: 
 63: This run will generate roughly 0 Mb of data
-63: [       OK ] GromppTest.HandlesMaxwarn (6 ms)
+63: [       OK ] GromppTest.HandlesMaxwarn (2 ms)
 63: [ RUN      ] GromppTest.MaxwarnShouldBePositive
-63: [       OK ] GromppTest.MaxwarnShouldBePositive (1 ms)
+63: [       OK ] GromppTest.MaxwarnShouldBePositive (0 ms)
 63: [ RUN      ] GromppTest.ValidTransformationCoord
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]:
@@ -154804,7 +154902,7 @@
 63:        2         3         2       0.613 nm          0.000 nm
 63: 
 63: There were 3 NOTEs
-63: Setting the LD random seed to -67903874
+63: Setting the LD random seed to -307839505
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -154821,7 +154919,7 @@
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
 63: 
 63: This run will generate roughly 0 Mb of data
-63: [       OK ] GromppTest.ValidTransformationCoord (8 ms)
+63: [       OK ] GromppTest.ValidTransformationCoord (7 ms)
 63: [ RUN      ] GromppTest.InvalidTransformationCoord
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]:
@@ -154847,7 +154945,7 @@
 63:        1         3         5
 63:        2         3         2       0.613 nm          0.000 nm
 63:        1         3         5
-63:        2         3         2 Setting the LD random seed to 2143985119
+63:        2         3         2 Setting the LD random seed to -285241553
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -154862,17 +154960,17 @@
 63: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm
 63: 
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
-63: [       OK ] GromppTest.InvalidTransformationCoord (7 ms)
+63: [       OK ] GromppTest.InvalidTransformationCoord (3 ms)
 63: [ RUN      ] GromppTest.RejectCRescaleAndAnisotropic
-63: Setting the LD random seed to -86385837
+63: Setting the LD random seed to 1877691311
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
 63: Excluding 2 bonded neighbours molecule type 'Methanol'
 63: 
 63: Excluding 2 bonded neighbours molecule type 'SOL'
-63: [       OK ] GromppTest.RejectCRescaleAndAnisotropic (9 ms)
-63: [----------] 9 tests from GromppTest (62 ms total)
+63: [       OK ] GromppTest.RejectCRescaleAndAnisotropic (7 ms)
+63: [----------] 9 tests from GromppTest (46 ms total)
 63: 
 63: [----------] 6 tests from MdrunTerminationTest
 63: [ RUN      ] MdrunTerminationTest.CheckpointRestartAppendsByDefault
@@ -154899,7 +154997,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -1410337333
+63: Setting the LD random seed to -549638225
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -154919,10 +155017,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 11 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.003      194.7
+63:        Time:        0.030        0.015      199.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      101.443        0.237
+63: Performance:       17.426        1.377
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Setting nsteps to 4
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
@@ -154958,11 +155059,14 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 13 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      187.7
+63:        Time:        0.025        0.013      199.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      279.836        0.086
-63: [       OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (17 ms)
+63: Performance:       20.691        1.160
+63: [       OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (51 ms)
 63: [ RUN      ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -154988,8 +155092,8 @@
 63: starting mdrun 'spc2'
 63: 100 steps,      0.1 ps.
 63: 
-63: Step 8: Run time exceeded 0.000 hours, will terminate the run within 200 steps
-63: Setting the LD random seed to 1593835451
+63: Step 0: Run time exceeded 0.000 hours, will terminate the run within 200 steps
+63: Setting the LD random seed to -536974337
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -155007,15 +155111,13 @@
 63: 
 63: This run will generate roughly 0 Mb of data
 63: 
-63: Writing final coordinates.
-63: 
-63: NOTE: 33 % of the run time was spent in pair search,
+63: NOTE: 29 % of the run time was spent in pair search,
 63:       you might want to increase nstlist (this has no effect on accuracy)
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.007        0.004      197.0
+63:        Time:        0.023        0.011      199.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2325.508        0.010
+63: Performance:       15.121        1.587
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Setting nsteps to 102
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
@@ -155030,7 +155132,7 @@
 63:       This can lead to significant performance degradation.
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
-63: 102 steps,      0.1 ps (continuing from step 100,      0.1 ps).
+63: 102 steps,      0.1 ps (continuing from step 1,      0.0 ps).
 63: Input file:
 63:   Run start step                                     0     
 63:   Run start time                                     0 ps  
@@ -155052,10 +155154,10 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      185.9
+63:        Time:        0.614        0.307      200.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      359.155        0.067
-63: [       OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (15 ms)
+63: Performance:       28.703        0.836
+63: [       OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (329 ms)
 63: [ RUN      ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -155080,7 +155182,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -857415
+63: Setting the LD random seed to 1069167407
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -155100,10 +155202,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 12 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      185.9
+63:        Time:        0.028        0.014      199.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      433.133        0.055
+63: Performance:       18.412        1.303
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Setting nsteps to 4
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
@@ -155139,10 +155244,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 14 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.3
+63:        Time:        0.025        0.012      199.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      434.865        0.055
+63: Performance:       20.857        1.151
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Setting nsteps to 6
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
@@ -155178,10 +155286,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 13 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.5
+63:        Time:        0.025        0.012      199.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      459.106        0.052
+63: Performance:       20.751        1.157
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Setting nsteps to 8
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
@@ -155217,10 +155328,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 14 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.3
+63:        Time:        0.024        0.012      199.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      458.912        0.052
+63: Performance:       21.753        1.103
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179
 63: 
@@ -155235,14 +155349,14 @@
 63: starting mdrun 'spc2'
 63: 8 steps,      0.0 ps (continuing from step 8,      0.0 ps).
 63: 
-63: NOTE: 22 % of the run time was spent in pair search,
+63: NOTE: 31 % of the run time was spent in pair search,
 63:       you might want to increase nstlist (this has no effect on accuracy)
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.000        0.000      167.9
+63:        Time:        0.011        0.005      199.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      604.988        0.040
-63: [       OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (21 ms)
+63: Performance:       15.880        1.511
+63: [       OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (78 ms)
 63: [ RUN      ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -155267,7 +155381,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -362897
+63: Setting the LD random seed to -876609553
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -155287,10 +155401,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 12 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      186.3
+63:        Time:        0.027        0.014      199.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      490.376        0.049
+63: Performance:       19.126        1.255
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Setting nsteps to 4
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
@@ -155327,10 +155444,10 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      186.6
+63:        Time:        0.038        0.019      199.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      767.771        0.031
-63: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (9 ms)
+63: Performance:       22.481        1.068
+63: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (45 ms)
 63: [ RUN      ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -155355,7 +155472,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -1352808705
+63: Setting the LD random seed to -2532609
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -155375,10 +155492,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 12 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      186.4
+63:        Time:        0.027        0.013      199.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      509.927        0.047
+63: Performance:       19.203        1.250
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Setting nsteps to 4
 63: Input file:
@@ -155398,7 +155518,7 @@
 63:   Run end step                                       4     
 63:   Run end time                                   0.004 ps  
 63: 
-63: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (6 ms)
+63: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (21 ms)
 63: [ RUN      ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -155423,7 +155543,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -1221591222
+63: Setting the LD random seed to 110673343
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -155443,10 +155563,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 12 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      186.5
+63:        Time:        0.027        0.014      199.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      523.682        0.046
+63: Performance:       19.045        1.260
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Setting nsteps to 4
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
@@ -155482,12 +155605,15 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 14 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      193.0
+63:        Time:        0.024        0.012      199.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      492.598        0.049
-63: [       OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (8 ms)
-63: [----------] 6 tests from MdrunTerminationTest (78 ms total)
+63: Performance:       21.805        1.101
+63: [       OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (35 ms)
+63: [----------] 6 tests from MdrunTerminationTest (561 ms total)
 63: 
 63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks
 63: [ RUN      ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0
@@ -155548,13 +155674,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.8
+63:        Time:        0.128        0.064      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1854.483        0.013
+63: Performance:       22.965        1.045
 63: trr version: GMX_trn_file (double precision)
 63: 
 63: 
-63: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (5 ms)
+63: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (71 ms)
 63: [ RUN      ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]:
@@ -155613,13 +155739,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.8
+63:        Time:        0.160        0.080      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1444.115        0.017
+63: Performance:       18.388        1.305
 63: 
 63: 
-63: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (5 ms)
-63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (11 ms total)
+63: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (85 ms)
+63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (156 ms total)
 63: 
 63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -155701,9 +155827,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.7
+63:        Time:        0.114        0.057      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1943.405        0.012
+63: Performance:       25.718        0.933
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -155719,10 +155845,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 10 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.3
+63:        Time:        0.063        0.032      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1300.954        0.018
+63: Performance:       24.678        0.973
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -155738,14 +155867,17 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 10 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.0
+63:        Time:        0.063        0.032      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1260.236        0.019
+63: Performance:       24.634        0.974
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (135 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -155825,9 +155957,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.1
+63:        Time:        0.114        0.057      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1972.021        0.012
+63: Performance:       25.845        0.929
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -155843,10 +155975,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 10 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.3
+63:        Time:        0.064        0.032      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1285.570        0.019
+63: Performance:       24.429        0.982
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -155862,14 +155997,17 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 10 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.1
+63:        Time:        0.064        0.032      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1252.974        0.019
+63: Performance:       24.273        0.989
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (137 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -155949,9 +156087,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.8
+63:        Time:        0.134        0.067      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1464.019        0.016
+63: Performance:       21.951        1.093
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -155968,9 +156106,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      194.8
+63:        Time:        0.074        0.037      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1027.565        0.023
+63: Performance:       21.068        1.139
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -155987,13 +156125,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.7
+63:        Time:        0.071        0.036      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      956.729        0.025
+63: Performance:       21.806        1.101
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (158 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -156073,9 +156211,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.4
+63:        Time:        0.134        0.067      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1542.076        0.016
+63: Performance:       21.974        1.092
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -156092,9 +156230,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.5
+63:        Time:        0.074        0.037      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      976.787        0.025
+63: Performance:       21.084        1.138
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -156111,13 +156249,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.8
+63:        Time:        0.071        0.036      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      965.795        0.025
+63: Performance:       21.785        1.102
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (157 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -156186,9 +156324,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      189.4
+63:        Time:        0.113        0.057      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      929.200        0.026
+63: Performance:       25.890        0.927
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -156203,10 +156341,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 10 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.7
+63:        Time:        0.063        0.032      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      610.995        0.039
+63: Performance:       24.645        0.974
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -156221,14 +156362,17 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 10 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      191.2
+63:        Time:        0.063        0.032      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      554.298        0.043
+63: Performance:       24.658        0.973
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (18 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (135 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -156298,13 +156442,10 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 15 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      192.8
+63:        Time:        0.110        0.055      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      848.567        0.028
+63: Performance:       26.679        0.900
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735
 63: 
@@ -156322,9 +156463,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.2
+63:        Time:        0.061        0.031      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      677.924        0.035
+63: Performance:       25.282        0.949
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735
 63: 
@@ -156342,13 +156483,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.1
+63:        Time:        0.061        0.031      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      674.838        0.036
+63: Performance:       25.299        0.949
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (26 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (132 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]:
@@ -156416,13 +156557,10 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 20 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.2
+63:        Time:        0.114        0.057      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1059.431        0.023
+63: Performance:       25.856        0.928
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -156437,10 +156575,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 10 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.6
+63:        Time:        0.063        0.032      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      641.268        0.037
+63: Performance:       24.641        0.974
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -156455,14 +156596,17 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 10 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      192.9
+63:        Time:        0.063        0.032      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      587.444        0.041
+63: Performance:       24.623        0.975
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (20 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (135 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]:
@@ -156533,9 +156677,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.7
+63:        Time:        0.110        0.055      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1021.488        0.023
+63: Performance:       26.633        0.901
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -156553,9 +156697,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.6
+63:        Time:        0.061        0.031      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      995.875        0.024
+63: Performance:       25.308        0.948
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -156573,13 +156717,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.8
+63:        Time:        0.061        0.031      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      989.830        0.024
+63: Performance:       25.440        0.943
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (17 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (132 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]:
@@ -156679,9 +156823,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.3
+63:        Time:        0.128        0.064      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1150.438        0.021
+63: Performance:       23.017        1.043
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -156698,9 +156842,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.4
+63:        Time:        0.070        0.035      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1082.114        0.022
+63: Performance:       22.118        1.085
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -156717,13 +156861,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.7
+63:        Time:        0.070        0.035      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1074.272        0.022
+63: Performance:       22.039        1.089
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (15 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (151 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]:
@@ -156823,9 +156967,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.6
+63:        Time:        0.127        0.064      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1763.697        0.014
+63: Performance:       23.056        1.041
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -156842,9 +156986,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.6
+63:        Time:        0.070        0.035      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1178.284        0.020
+63: Performance:       22.073        1.087
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -156861,13 +157005,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.8
+63:        Time:        0.070        0.035      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      992.239        0.024
+63: Performance:       22.056        1.088
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (14 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (151 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]:
@@ -156967,9 +157111,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      195.8
+63:        Time:        0.160        0.080      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1060.526        0.023
+63: Performance:       18.406        1.304
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -156986,9 +157130,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.8
+63:        Time:        0.089        0.045      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      866.266        0.028
+63: Performance:       17.374        1.381
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -157005,13 +157149,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.0
+63:        Time:        0.085        0.043      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      881.722        0.027
+63: Performance:       18.198        1.319
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (14 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (181 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]:
@@ -157111,9 +157255,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.5
+63:        Time:        0.161        0.081      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1391.596        0.017
+63: Performance:       18.192        1.319
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -157130,9 +157274,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.4
+63:        Time:        0.090        0.045      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      933.722        0.026
+63: Performance:       17.305        1.387
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -157149,13 +157293,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.8
+63:        Time:        0.086        0.043      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      854.017        0.028
+63: Performance:       18.119        1.325
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (13 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (183 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]:
@@ -157242,9 +157386,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.1
+63:        Time:        0.129        0.064      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1832.965        0.013
+63: Performance:       22.822        1.052
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157260,9 +157404,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.8
+63:        Time:        0.071        0.035      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1277.513        0.019
+63: Performance:       21.919        1.095
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157278,13 +157422,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.7
+63:        Time:        0.071        0.035      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1123.490        0.021
+63: Performance:       21.997        1.091
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (154 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]:
@@ -157373,9 +157517,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.7
+63:        Time:        0.125        0.063      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1932.432        0.012
+63: Performance:       23.443        1.024
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814
 63: 
@@ -157393,9 +157537,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      185.7
+63:        Time:        0.069        0.035      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1205.281        0.020
+63: Performance:       22.481        1.068
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814
 63: 
@@ -157413,13 +157557,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.6
+63:        Time:        0.069        0.035      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1156.967        0.021
+63: Performance:       22.417        1.071
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (14 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (152 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]:
@@ -157506,9 +157650,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.9
+63:        Time:        0.160        0.080      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1756.656        0.014
+63: Performance:       18.317        1.310
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157524,9 +157668,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.5
+63:        Time:        0.087        0.044      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1186.860        0.020
+63: Performance:       17.790        1.349
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157542,13 +157686,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.5
+63:        Time:        0.088        0.044      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      873.224        0.027
+63: Performance:       17.740        1.353
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (187 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]:
@@ -157637,9 +157781,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.3
+63:        Time:        0.152        0.076      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1698.069        0.014
+63: Performance:       19.316        1.242
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895
 63: 
@@ -157657,9 +157801,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.4
+63:        Time:        0.083        0.042      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1209.752        0.020
+63: Performance:       18.617        1.289
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895
 63: 
@@ -157677,13 +157821,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.1
+63:        Time:        0.083        0.042      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1134.432        0.021
+63: Performance:       18.634        1.288
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (177 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]:
@@ -157829,9 +157973,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.4
+63:        Time:        0.408        0.204      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      691.891        0.035
+63: Performance:        7.204        3.331
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -157850,9 +157994,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      194.4
+63:        Time:        0.219        0.110      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      449.303        0.053
+63: Performance:        7.085        3.388
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -157871,13 +158015,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.5
+63:        Time:        0.219        0.110      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      557.710        0.043
+63: Performance:        7.093        3.384
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (32 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (491 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]:
@@ -158023,9 +158167,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.3
+63:        Time:        0.407        0.204      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      708.521        0.034
+63: Performance:        7.210        3.329
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -158044,9 +158188,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      193.7
+63:        Time:        0.219        0.110      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      492.300        0.049
+63: Performance:        7.091        3.385
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -158065,13 +158209,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.1
+63:        Time:        0.220        0.110      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      558.953        0.043
+63: Performance:        7.075        3.392
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (30 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (489 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]:
@@ -158217,9 +158361,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.8
+63:        Time:        0.489        0.244      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      671.089        0.036
+63: Performance:        6.008        3.995
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -158238,9 +158382,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.9
+63:        Time:        0.262        0.131      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      545.582        0.044
+63: Performance:        5.942        4.039
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -158259,13 +158403,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.5
+63:        Time:        0.256        0.128      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      531.707        0.045
+63: Performance:        6.071        3.953
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (30 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (560 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]:
@@ -158411,9 +158555,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.003      196.0
+63:        Time:        0.491        0.246      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      576.457        0.042
+63: Performance:        5.978        4.015
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -158432,9 +158576,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.6
+63:        Time:        0.262        0.131      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      540.161        0.044
+63: Performance:        5.923        4.052
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -158453,13 +158597,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      193.8
+63:        Time:        0.241        0.121      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      511.767        0.047
+63: Performance:        6.448        3.722
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (30 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (561 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]:
@@ -158591,10 +158735,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 10 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.8
+63:        Time:        0.792        0.396      200.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      702.142        0.034
+63: Performance:        3.707        6.474
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Update groups can not be used for this system because an incompatible virtual site type is used
 63: 
@@ -158612,9 +158759,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      194.1
+63:        Time:        1.440        0.720      200.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      548.611        0.044
+63: Performance:        1.080       22.225
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Update groups can not be used for this system because an incompatible virtual site type is used
 63: 
@@ -158632,13 +158779,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      194.4
+63:        Time:        0.241        0.121      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      532.662        0.045
+63: Performance:        6.444        3.725
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (50 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (1800 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]:
@@ -158773,9 +158920,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      196.0
+63:        Time:        0.407        0.204      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      673.215        0.036
+63: Performance:        7.211        3.328
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847
 63: 
@@ -158795,9 +158942,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.9
+63:        Time:        0.217        0.109      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      536.694        0.045
+63: Performance:        7.153        3.355
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.846
 63: 
@@ -158817,13 +158964,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      194.1
+63:        Time:        0.217        0.109      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      543.854        0.044
+63: Performance:        7.164        3.350
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (117 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (563 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]:
@@ -158956,9 +159103,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.003      196.6
+63:        Time:        0.658        0.329      200.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      564.674        0.043
+63: Performance:        4.464        5.376
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Update groups can not be used for this system because an incompatible virtual site type is used
 63: 
@@ -158976,9 +159123,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      195.4
+63:        Time:        0.350        0.175      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      435.330        0.055
+63: Performance:        4.437        5.409
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Update groups can not be used for this system because an incompatible virtual site type is used
 63: 
@@ -158996,13 +159143,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      195.0
+63:        Time:        0.350        0.175      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      440.980        0.054
+63: Performance:        4.439        5.406
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (48 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (767 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]:
@@ -159137,9 +159284,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.006        0.003      196.8
+63:        Time:        0.649        0.324      200.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      522.971        0.046
+63: Performance:        4.527        5.301
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797
 63: 
@@ -159159,9 +159306,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      195.0
+63:        Time:        0.345        0.173      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      460.858        0.052
+63: Performance:        4.508        5.324
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797
 63: 
@@ -159181,14 +159328,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      194.9
+63:        Time:        0.346        0.173      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      440.921        0.054
+63: Performance:        4.496        5.338
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (67 ms)
-63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (650 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (780 ms)
+63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (8480 ms total)
 63: 
 63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -159302,9 +159449,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      194.7
+63:        Time:        0.179        0.090      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      699.670        0.034
+63: Performance:       16.368        1.466
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -159321,9 +159468,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      192.0
+63:        Time:        0.096        0.048      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      535.989        0.045
+63: Performance:       16.098        1.491
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -159340,13 +159487,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.1
+63:        Time:        0.075        0.037      199.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      544.489        0.044
+63: Performance:       20.763        1.156
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (28 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (219 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -159458,9 +159605,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.007        0.003      194.4
+63:        Time:        0.179        0.090      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      420.490        0.057
+63: Performance:       16.410        1.463
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -159477,9 +159624,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      191.0
+63:        Time:        0.097        0.048      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      364.087        0.066
+63: Performance:       16.085        1.492
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -159496,13 +159643,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.006        0.003      194.4
+63:        Time:        0.096        0.048      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      256.225        0.094
+63: Performance:       16.127        1.488
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (58 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (228 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -159614,9 +159761,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.006        0.003      197.1
+63:        Time:        0.224        0.112      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      486.158        0.049
+63: Performance:       13.132        1.828
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -159633,9 +159780,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      196.6
+63:        Time:        0.124        0.062      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      335.821        0.071
+63: Performance:       12.543        1.913
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -159652,13 +159799,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      192.4
+63:        Time:        0.118        0.059      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      387.121        0.062
+63: Performance:       13.124        1.829
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (43 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (270 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -159770,9 +159917,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.006        0.003      197.3
+63:        Time:        0.224        0.112      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      519.618        0.046
+63: Performance:       13.123        1.829
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -159789,9 +159936,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      195.5
+63:        Time:        0.124        0.062      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      461.968        0.052
+63: Performance:       12.515        1.918
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -159808,13 +159955,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      193.6
+63:        Time:        0.118        0.059      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      326.084        0.074
+63: Performance:       13.134        1.827
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (34 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (268 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -159913,9 +160060,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.1
+63:        Time:        0.180        0.090      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      738.326        0.033
+63: Performance:       16.328        1.470
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -159931,9 +160078,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.1
+63:        Time:        0.099        0.049      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      548.334        0.044
+63: Performance:       15.728        1.526
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -159949,13 +160096,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.6
+63:        Time:        0.099        0.049      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      522.256        0.046
+63: Performance:       15.765        1.522
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (40 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (238 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -160056,9 +160203,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      194.9
+63:        Time:        0.173        0.086      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      751.659        0.032
+63: Performance:       16.992        1.412
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809
 63: 
@@ -160076,9 +160223,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.1
+63:        Time:        0.094        0.047      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      555.526        0.043
+63: Performance:       16.522        1.453
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809
 63: 
@@ -160096,13 +160243,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.2
+63:        Time:        0.094        0.047      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      533.708        0.045
+63: Performance:       16.551        1.450
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (102 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (294 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]:
@@ -160201,9 +160348,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.003      195.9
+63:        Time:        0.225        0.112      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      551.827        0.043
+63: Performance:       13.058        1.838
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -160219,9 +160366,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      191.1
+63:        Time:        0.120        0.060      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      510.246        0.047
+63: Performance:       12.988        1.848
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -160236,14 +160383,17 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 28 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      193.5
+63:        Time:        0.288        0.144      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      497.178        0.048
+63: Performance:        5.398        4.446
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (37 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (414 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]:
@@ -160344,9 +160494,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.3
+63:        Time:        0.184        0.092      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      695.170        0.035
+63: Performance:       15.977        1.502
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848
 63: 
@@ -160363,10 +160513,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 14 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.2
+63:        Time:        0.560        0.280      199.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      545.309        0.044
+63: Performance:        2.776        8.647
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848
 63: 
@@ -160384,14 +160537,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      193.4
+63:        Time:        0.107        0.054      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      482.612        0.050
+63: Performance:       14.508        1.654
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (38 ms)
-63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (384 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (649 ms)
+63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (2583 ms total)
 63: 
 63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -160462,9 +160615,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.2
+63:        Time:        0.118        0.059      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1859.521        0.013
+63: Performance:       24.919        0.963
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -160480,9 +160633,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.2
+63:        Time:        0.035        0.018      199.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1307.211        0.018
+63: Performance:       44.214        0.543
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -160498,13 +160651,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.5
+63:        Time:        0.001        0.001      189.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1177.859        0.020
+63: Performance:     1207.960        0.020
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (95 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -160575,9 +160728,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.9
+63:        Time:        0.001        0.001      191.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2008.016        0.012
+63: Performance:     1976.450        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -160595,9 +160748,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.2
+63:        Time:        0.001        0.001      188.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1345.500        0.018
+63: Performance:     1367.501        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -160615,13 +160768,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.9
+63:        Time:        0.006        0.003      197.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1273.025        0.019
+63: Performance:      254.864        0.094
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (14 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -160700,9 +160853,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.7
+63:        Time:        0.003        0.001      194.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2034.542        0.012
+63: Performance:     1056.162        0.023
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -160718,9 +160871,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.7
+63:        Time:        0.002        0.001      193.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1288.109        0.019
+63: Performance:      761.319        0.032
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -160736,13 +160889,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.5
+63:        Time:        0.002        0.001      192.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1212.450        0.020
+63: Performance:      723.329        0.033
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (12 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -160823,9 +160976,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.3
+63:        Time:        0.063        0.031      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2000.842        0.012
+63: Performance:       46.916        0.512
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -160843,9 +160996,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.7
+63:        Time:        0.001        0.001      188.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1304.075        0.018
+63: Performance:     1359.521        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -160863,13 +161016,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.3
+63:        Time:        0.003        0.002      194.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1234.478        0.019
+63: Performance:      458.075        0.052
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (45 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -160938,9 +161091,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.2
+63:        Time:        0.054        0.027      199.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1501.851        0.016
+63: Performance:       54.783        0.438
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -160956,9 +161109,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.7
+63:        Time:        0.002        0.001      194.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      945.086        0.025
+63: Performance:     1000.457        0.024
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -160974,13 +161127,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      189.0
+63:        Time:        0.071        0.036      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      879.108        0.027
+63: Performance:       21.895        1.096
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (75 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -161051,9 +161204,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.2
+63:        Time:        0.055        0.027      199.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1557.672        0.015
+63: Performance:       53.547        0.448
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -161071,9 +161224,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.9
+63:        Time:        0.002        0.001      193.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      967.801        0.025
+63: Performance:      977.665        0.025
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -161091,13 +161244,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      188.4
+63:        Time:        0.046        0.023      199.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      911.540        0.026
+63: Performance:       33.403        0.719
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (64 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]:
@@ -161166,9 +161319,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.2
+63:        Time:        0.002        0.001      195.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1301.076        0.018
+63: Performance:     1282.121        0.019
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -161184,9 +161337,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.1
+63:        Time:        0.002        0.001      194.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      912.050        0.026
+63: Performance:      947.557        0.025
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -161202,13 +161355,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      188.8
+63:        Time:        0.002        0.001      190.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      834.354        0.029
+63: Performance:      869.499        0.028
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (11 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]:
@@ -161279,9 +161432,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.2
+63:        Time:        0.002        0.001      194.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1365.682        0.018
+63: Performance:     1218.954        0.020
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -161299,9 +161452,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.6
+63:        Time:        0.002        0.001      193.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      931.322        0.026
+63: Performance:      958.135        0.025
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -161319,14 +161472,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      189.5
+63:        Time:        0.002        0.001      189.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      881.961        0.027
+63: Performance:      896.260        0.027
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms)
-63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (97 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms)
+63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (331 ms total)
 63: 
 63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -161408,9 +161561,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.1
+63:        Time:        0.001        0.001      190.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1835.149        0.013
+63: Performance:     1965.102        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -161427,9 +161580,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.3
+63:        Time:        0.001        0.001      188.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1322.583        0.018
+63: Performance:     1299.917        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -161446,9 +161599,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.9
+63:        Time:        0.001        0.001      188.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1142.779        0.021
+63: Performance:     1243.420        0.019
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
@@ -161532,9 +161685,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.2
+63:        Time:        0.002        0.001      195.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1394.746        0.017
+63: Performance:     1197.627        0.020
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -161551,9 +161704,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.6
+63:        Time:        0.002        0.001      195.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      916.407        0.026
+63: Performance:      728.825        0.033
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -161570,14 +161723,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      188.9
+63:        Time:        0.002        0.001      190.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      842.110        0.028
+63: Performance:      732.919        0.033
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms)
-63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (24 ms total)
+63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (23 ms total)
 63: 
 63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -161647,10 +161800,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 10 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.3
+63:        Time:        0.002        0.001      192.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1907.895        0.013
+63: Performance:     1684.143        0.014
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -161665,10 +161821,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 11 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.2
+63:        Time:        0.002        0.001      192.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1295.785        0.019
+63: Performance:      795.292        0.030
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -161684,9 +161843,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.0
+63:        Time:        0.002        0.001      191.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1212.450        0.020
+63: Performance:      925.508        0.026
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
@@ -161759,9 +161918,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.9
+63:        Time:        0.002        0.001      193.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1833.510        0.013
+63: Performance:     1388.772        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -161776,10 +161935,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 17 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.0
+63:        Time:        0.002        0.001      191.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1266.598        0.019
+63: Performance:      924.721        0.026
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -161794,14 +161956,17 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 10 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.7
+63:        Time:        0.002        0.001      188.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1171.092        0.020
+63: Performance:      965.224        0.025
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms)
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -161879,13 +162044,10 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 10 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.3
+63:        Time:        0.002        0.001      193.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1804.509        0.013
+63: Performance:     1538.994        0.016
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -161901,9 +162063,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.8
+63:        Time:        0.001        0.001      189.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1274.020        0.019
+63: Performance:     1189.023        0.020
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -161919,13 +162081,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.0
+63:        Time:        0.002        0.001      191.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1142.779        0.021
+63: Performance:      883.155        0.027
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (12 ms)
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -162004,9 +162166,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.1
+63:        Time:        0.002        0.001      192.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1826.985        0.013
+63: Performance:     1645.897        0.015
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -162021,10 +162183,13 @@
 63: 
 63: Writing final coordinates.
 63: 
+63: NOTE: 12 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      188.6
+63:        Time:        0.002        0.001      192.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1292.191        0.019
+63: Performance:      945.908        0.025
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -162040,9 +162205,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.9
+63:        Time:        0.001        0.001      191.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1146.797        0.021
+63: Performance:     1020.811        0.024
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file
@@ -162115,9 +162280,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.1
+63:        Time:        0.002        0.001      194.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1173.000        0.020
+63: Performance:     1442.424        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -162133,9 +162298,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.5
+63:        Time:        0.002        0.001      195.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      932.387        0.026
+63: Performance:      744.123        0.032
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -162151,9 +162316,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      189.3
+63:        Time:        0.002        0.001      189.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      882.916        0.027
+63: Performance:      868.342        0.028
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file
@@ -162226,9 +162391,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.2
+63:        Time:        0.002        0.001      195.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1379.443        0.017
+63: Performance:     1195.767        0.020
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -162244,9 +162409,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.1
+63:        Time:        0.002        0.001      194.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      960.675        0.025
+63: Performance:      861.461        0.028
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -162262,9 +162427,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.2
+63:        Time:        0.002        0.001      189.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      894.539        0.027
+63: Performance:      756.551        0.032
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file
@@ -162339,9 +162504,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.2
+63:        Time:        0.002        0.001      194.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1274.166        0.019
+63: Performance:     1320.316        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -162357,9 +162522,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.0
+63:        Time:        0.002        0.001      194.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      826.740        0.029
+63: Performance:      868.342        0.028
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -162375,14 +162540,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      189.0
+63:        Time:        0.002        0.001      191.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      789.898        0.030
+63: Performance:      626.728        0.038
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (13 ms)
-63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (86 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms)
+63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (85 ms total)
 63: 
 63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -162453,9 +162618,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      195.5
+63:        Time:        0.069        0.035      196.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      976.013        0.025
+63: Performance:       41.781        0.574
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -162471,9 +162636,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.6
+63:        Time:        0.005        0.003      194.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      732.919        0.033
+63: Performance:      282.258        0.085
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -162489,14 +162654,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      189.5
+63:        Time:        0.006        0.003      191.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      631.338        0.038
+63: Performance:      270.103        0.089
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms)
-63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (13 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (58 ms)
+63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (58 ms total)
 63: 
 63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -162595,13 +162760,10 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 25 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.6
+63:        Time:        0.005        0.003      194.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1282.388        0.019
+63: Performance:      523.282        0.046
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -162618,9 +162780,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.4
+63:        Time:        0.003        0.001      189.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1076.044        0.022
+63: Performance:      559.432        0.043
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -162637,13 +162799,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.0
+63:        Time:        0.003        0.002      191.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1050.400        0.023
+63: Performance:      487.299        0.049
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (31 ms)
 63: [ RUN      ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -162741,9 +162903,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.1
+63:        Time:        0.006        0.003      196.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1283.724        0.019
+63: Performance:      509.182        0.047
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -162760,9 +162922,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.4
+63:        Time:        0.002        0.001      193.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      734.735        0.033
+63: Performance:      634.284        0.038
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -162779,18 +162941,18 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      188.7
+63:        Time:        0.002        0.001      190.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      736.394        0.033
+63: Performance:      599.429        0.040
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (14 ms)
-63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (28 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (21 ms)
+63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (52 ms total)
 63: 
 63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0
-63: Setting the AWH bias MC random seed to -125829121
+63: Setting the AWH bias MC random seed to 2146906487
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]:
 63:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -162821,7 +162983,7 @@
 63:        3         1         0     158.667 deg          0.000 deg
 63: 
 63: There were 3 NOTEs
-63: Setting the AWH bias MC random seed to 1341128598
+63: Setting the AWH bias MC random seed to -42247105
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]:
 63:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -162901,9 +163063,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      190.7
+63:        Time:        0.007        0.004      194.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      761.790        0.032
+63: Performance:      392.270        0.061
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -162919,9 +163081,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      190.0
+63:        Time:        0.003        0.002      187.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      543.220        0.044
+63: Performance:      450.482        0.053
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -162937,15 +163099,15 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      190.5
+63:        Time:        0.003        0.002      190.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      507.467        0.047
+63: Performance:      460.402        0.052
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (37 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (49 ms)
 63: [ RUN      ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1
-63: Setting the AWH bias MC random seed to -67698697
+63: Setting the AWH bias MC random seed to -1074866233
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
 63:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -162976,7 +163138,7 @@
 63:        3         1         0     158.667 deg          0.000 deg
 63: 
 63: There were 3 NOTEs
-63: Setting the AWH bias MC random seed to -1074401543
+63: Setting the AWH bias MC random seed to -1802251
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
 63:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -163056,9 +163218,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      192.3
+63:        Time:        0.007        0.004      195.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      730.707        0.033
+63: Performance:      404.504        0.059
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -163074,9 +163236,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      187.9
+63:        Time:        0.003        0.002      190.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      517.697        0.046
+63: Performance:      460.208        0.052
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -163092,14 +163254,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      190.7
+63:        Time:        0.003        0.002      191.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      498.394        0.048
+63: Performance:      452.043        0.053
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (37 ms)
-63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (74 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (41 ms)
+63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (91 ms total)
 63: 
 63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -163192,9 +163354,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.007        0.004      197.8
+63:        Time:        0.011        0.005      198.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      397.560        0.060
+63: Performance:      270.059        0.089
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -163210,9 +163372,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      196.5
+63:        Time:        0.005        0.003      196.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      311.478        0.077
+63: Performance:      307.022        0.078
 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -163228,14 +163390,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.003      190.4
+63:        Time:        0.005        0.003      192.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      301.543        0.080
+63: Performance:      292.405        0.082
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (42 ms)
-63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (42 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (44 ms)
+63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (44 ms total)
 63: 
 63: [----------] 3 tests from Checking/InitialConstraintsTest
 63: [ RUN      ] Checking/InitialConstraintsTest.Works/0
@@ -163266,7 +163428,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to 2137103571
+63: Setting the LD random seed to -134489089
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -163291,9 +163453,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      185.9
+63:        Time:        0.001        0.001      181.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      336.011        0.071
+63: Performance:      333.844        0.072
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/0 (4 ms)
 63: [ RUN      ] Checking/InitialConstraintsTest.Works/1
@@ -163324,7 +163486,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to -1084656385
+63: Setting the LD random seed to 167345841
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -163349,9 +163511,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.9
+63:        Time:        0.001        0.001      190.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      260.805        0.092
+63: Performance:      237.865        0.101
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/1 (4 ms)
 63: [ RUN      ] Checking/InitialConstraintsTest.Works/2
@@ -163388,7 +163550,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to 1828454343
+63: Setting the LD random seed to -21268481
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -163413,17 +163575,17 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      185.5
+63:        Time:        0.001        0.001      183.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      361.304        0.066
+63: Performance:      334.769        0.072
 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/2 (4 ms)
 63: [----------] 3 tests from Checking/InitialConstraintsTest (14 ms total)
 63: 
 63: [----------] Global test environment tear-down
-63: [==========] 76 tests from 13 test suites ran. (1680 ms total)
+63: [==========] 76 tests from 13 test suites ran. (12635 ms total)
 63: [  PASSED  ] 76 tests.
-63/87 Test #63: MdrunIOTests ..............................   Passed    1.70 sec
+63/87 Test #63: MdrunIOTests ..............................   Passed   12.65 sec
 test 64
       Start 64: MdrunTestsOneRank
 
@@ -163474,7 +163636,7 @@
 64: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules
 64: starting mdrun 'Channel_coco in octane membrane'
 64: 2 steps,      0.0 ps.
-64: Setting the LD random seed to 1023406831
+64: Setting the LD random seed to -537560641
 64: 
 64: Generated 330891 of the 330891 non-bonded parameter combinations
 64: 
@@ -163516,13 +163678,13 @@
 64: 
 64: Writing final coordinates.
 64: 
-64: NOTE: 32 % of the run time was spent in pair search,
+64: NOTE: 38 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.317        0.159      199.9
+64:        Time:        0.371        0.186      199.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:        8.167        2.939
+64: Performance:        6.986        3.435
 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 64: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps
 64: 
@@ -163547,15 +163709,15 @@
 64: 
 64: Writing final coordinates.
 64: 
-64: NOTE: 19 % of the run time was spent in pair search,
+64: NOTE: 22 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.200        0.100      199.8
+64:        Time:        0.234        0.117      199.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:       12.969        1.850
-64: [       OK ] CompelTest.SwapCanRun (668 ms)
-64: [----------] 1 test from CompelTest (668 ms total)
+64: Performance:       11.090        2.164
+64: [       OK ] CompelTest.SwapCanRun (666 ms)
+64: [----------] 1 test from CompelTest (666 ms total)
 64: 
 64: [----------] 6 tests from BondedInteractionsTest
 64: [ RUN      ] BondedInteractionsTest.NormalBondWorks
@@ -163597,21 +163759,21 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 18 % of the run time was spent in pair search,
+64: NOTE: 15 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      184.0
+64:        Time:        0.000        0.000      186.4
 64:                  (ns/day)    (hour/ns)
-64: Performance:      483.184        0.050
-64: Setting the LD random seed to -407113810
+64: Performance:      438.726        0.055
+64: Setting the LD random seed to 2143285243
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
 64: Excluding 3 bonded neighbours molecule type 'butane'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] BondedInteractionsTest.NormalBondWorks (3 ms)
+64: [       OK ] BondedInteractionsTest.NormalBondWorks (4 ms)
 64: [ RUN      ] BondedInteractionsTest.TabulatedBondWorks
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]:
@@ -163651,14 +163813,14 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 19 % of the run time was spent in pair search,
+64: NOTE: 14 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      184.9
+64:        Time:        0.000        0.000      185.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:      506.128        0.047
-64: Setting the LD random seed to -369975553
+64: Performance:      461.641        0.052
+64: Setting the LD random seed to -16801347
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -163709,10 +163871,10 @@
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      183.2
+64:        Time:        0.000        0.000      186.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:      508.258        0.047
-64: Setting the LD random seed to -5636235
+64: Performance:      464.600        0.052
+64: Setting the LD random seed to -672138181
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -163763,10 +163925,10 @@
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      185.3
+64:        Time:        0.000        0.000      185.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:      511.125        0.047
-64: Setting the LD random seed to -788610
+64: Performance:      470.634        0.051
+64: Setting the LD random seed to -616044549
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -163813,21 +163975,21 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 15 % of the run time was spent in pair search,
+64: NOTE: 17 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      185.5
+64:        Time:        0.000        0.000      186.3
 64:                  (ns/day)    (hour/ns)
-64: Performance:      468.201        0.051
-64: Setting the LD random seed to 2075368847
+64: Performance:      467.597        0.051
+64: Setting the LD random seed to -677453857
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
 64: Excluding 3 bonded neighbours molecule type 'butane'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms)
+64: [       OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms)
 64: [ RUN      ] BondedInteractionsTest.TabulatedDihedralWorks
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]:
@@ -163867,14 +164029,14 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 20 % of the run time was spent in pair search,
+64: NOTE: 21 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      184.9
+64:        Time:        0.000        0.000      185.5
 64:                  (ns/day)    (hour/ns)
-64: Performance:      505.422        0.047
-64: Setting the LD random seed to -1513099983
+64: Performance:      452.419        0.053
+64: Setting the LD random seed to -7099409
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -163882,7 +164044,7 @@
 64: 
 64: This run will generate roughly 0 Mb of data
 64: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms)
-64: [----------] 6 tests from BondedInteractionsTest (24 ms total)
+64: [----------] 6 tests from BondedInteractionsTest (25 ms total)
 64: 
 64: [----------] 2 tests from BoxDeformationTest
 64: [ RUN      ] BoxDeformationTest.flowDoesNotAffectEkin
@@ -163917,21 +164079,21 @@
 64: starting mdrun 'Argon'
 64: 0 steps,      0.0 ps.
 64: 
-64: NOTE: 24 % of the run time was spent in pair search,
+64: NOTE: 19 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      160.2
+64:        Time:        0.000        0.000      154.0
 64:                  (ns/day)    (hour/ns)
-64: Performance:     1243.183        0.019
+64: Performance:     1061.165        0.023
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file
-64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -37883915
+64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -34084972
 64: 
 64: Generated 1 of the 1 non-bonded parameter combinations
 64: 
 64: Excluding 1 bonded neighbours molecule type 'Argon'
 64: 
-64: Setting gen_seed to -637635847
+64: Setting gen_seed to -1126252546
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -163964,7 +164126,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'spc2'
 64: 20 steps,      0.0 ps.
-64: Setting the LD random seed to -1124599939
+64: Setting the LD random seed to -202113827
 64: 
 64: Generated 330891 of the 330891 non-bonded parameter combinations
 64: 
@@ -163983,12 +164145,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.111        0.055      199.8
+64:        Time:        0.114        0.057      199.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       65.410        0.367
+64: Performance:       63.572        0.378
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (349 ms)
-64: [----------] 2 tests from BoxDeformationTest (353 ms total)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (338 ms)
+64: [----------] 2 tests from BoxDeformationTest (343 ms total)
 64: 
 64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest
 64: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0
@@ -164026,7 +164188,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'UNNAMED in water'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -328469473
+64: Setting the LD random seed to 1601696742
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -164047,9 +164209,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.007        0.004      197.3
+64:        Time:        0.007        0.004      196.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:      120.251        0.200
+64: Performance:      116.277        0.206
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 64:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -164084,7 +164246,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'UNNAMED in water'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to 1004535483
+64: Setting the LD random seed to -2426179
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -164105,9 +164267,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.005        0.003      196.3
+64:        Time:        0.005        0.003      196.5
 64:                  (ns/day)    (hour/ns)
-64: Performance:      163.725        0.147
+64: Performance:      159.741        0.150
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
 64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         trr version: GMX_trn_file (double precision)
@@ -164115,7 +164277,7 @@
 64: 
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (37 ms)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (38 ms)
 64: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
@@ -164151,7 +164313,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'UNNAMED in water'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -226637889
+64: Setting the LD random seed to -626607111
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -164172,9 +164334,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.007        0.003      197.4
+64:        Time:        0.007        0.004      197.5
 64:                  (ns/day)    (hour/ns)
-64: Performance:      123.454        0.194
+64: Performance:      119.379        0.201
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 64:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -164211,7 +164373,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'UNNAMED in water'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -4215191
+64: Setting the LD random seed to 905958889
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -164232,17 +164394,17 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.005        0.003      196.5
+64:        Time:        0.006        0.003      195.3
 64:                  (ns/day)    (hour/ns)
-64: Performance:      163.621        0.147
+64: Performance:      142.538        0.168
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file
 64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 64: 
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (32 ms)
-64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (69 ms total)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (33 ms)
+64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (72 ms total)
 64: 
 64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest
 64: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0
@@ -164273,7 +164435,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'spc2'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -1347370
+64: Setting the LD random seed to -822477155
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -164288,9 +164450,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.001        0.001      187.4
+64:        Time:        0.002        0.001      186.2
 64:                  (ns/day)    (hour/ns)
-64: Performance:      675.089        0.036
+64: Performance:      509.831        0.047
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 64:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -164320,7 +164482,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'spc2'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -815892531
+64: Setting the LD random seed to 1476392922
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -164335,17 +164497,17 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.001        0.001      185.7
+64:        Time:        0.002        0.001      187.0
 64:                  (ns/day)    (hour/ns)
-64: Performance:      614.633        0.039
+64: Performance:      466.154        0.051
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
 64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 64: 
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (10 ms)
-64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (10 ms total)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (16 ms)
+64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (16 ms total)
 64: 
 64: [----------] 12 tests from FreezeWorks/FreezeGroupTest
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/0
@@ -164422,12 +164584,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      191.3
+64:        Time:        0.002        0.001      191.2
 64:                  (ns/day)    (hour/ns)
-64: Performance:      808.701        0.030
+64: Performance:      693.787        0.035
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (11 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (15 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/1
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
@@ -164501,12 +164663,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      189.6
+64:        Time:        0.002        0.001      190.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:      797.821        0.030
+64: Performance:      725.421        0.033
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (10 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (13 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/2
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
@@ -164583,10 +164745,10 @@
 64:                Core t (s)   Wall t (s)        (%)
 64:        Time:        0.002        0.001      191.1
 64:                  (ns/day)    (hour/ns)
-64: Performance:      785.145        0.031
+64: Performance:      736.062        0.033
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (11 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (12 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/3
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]:
@@ -164661,12 +164823,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      189.3
+64:        Time:        0.002        0.002      158.2
 64:                  (ns/day)    (hour/ns)
-64: Performance:      738.228        0.033
+64: Performance:      512.330        0.047
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (11 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (12 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/4
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
@@ -164740,9 +164902,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      191.6
+64:        Time:        0.002        0.001      192.5
 64:                  (ns/day)    (hour/ns)
-64: Performance:      637.010        0.038
+64: Performance:      659.020        0.036
 64: 
 64: 
 64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (11 ms)
@@ -164819,9 +164981,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      190.2
+64:        Time:        0.002        0.001      192.6
 64:                  (ns/day)    (hour/ns)
-64: Performance:      781.195        0.031
+64: Performance:      745.143        0.032
 64: 
 64: 
 64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (13 ms)
@@ -164894,9 +165056,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      190.4
+64:        Time:        0.002        0.001      192.3
 64:                  (ns/day)    (hour/ns)
-64: Performance:      760.609        0.032
+64: Performance:      725.743        0.033
 64: 
 64: 
 64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (13 ms)
@@ -164969,9 +165131,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      190.4
+64:        Time:        0.002        0.001      193.0
 64:                  (ns/day)    (hour/ns)
-64: Performance:      708.712        0.034
+64: Performance:      629.388        0.038
 64: 
 64: 
 64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (13 ms)
@@ -165046,7 +165208,7 @@
 64:                Core t (s)   Wall t (s)        (%)
 64:        Time:        0.002        0.001      192.4
 64:                  (ns/day)    (hour/ns)
-64: Performance:      715.396        0.034
+64: Performance:      784.767        0.031
 64: 
 64: 
 64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (29 ms)
@@ -165119,9 +165281,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      189.4
+64:        Time:        0.002        0.001      191.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:      799.581        0.030
+64: Performance:      777.100        0.031
 64: 
 64: 
 64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (29 ms)
@@ -165194,13 +165356,13 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      190.0
+64:        Time:        0.002        0.001      191.4
 64:                  (ns/day)    (hour/ns)
-64: Performance:      697.794        0.034
+64: Performance:      787.990        0.030
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (29 ms)
-64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (183 ms total)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (28 ms)
+64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (193 ms total)
 64: 
 64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest
 64: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0
@@ -165246,7 +165408,7 @@
 64: 
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
-64: Setting gen_seed to 1837105011
+64: Setting gen_seed to -140648914
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -165255,9 +165417,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.001        0.001      184.8
+64:        Time:        0.001        0.001      188.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:     2617.569        0.009
+64: Performance:     2479.278        0.010
 64: 
 64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms)
 64: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1
@@ -165302,7 +165464,7 @@
 64: 
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
-64: Setting gen_seed to 1727396863
+64: Setting gen_seed to 969392059
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -165311,9 +165473,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.001        0.001      188.4
+64:        Time:        0.001        0.001      189.3
 64:                  (ns/day)    (hour/ns)
-64: Performance:     2821.359        0.009
+64: Performance:     2305.755        0.010
 64: 
 64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (4 ms)
 64: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2
@@ -165359,7 +165521,7 @@
 64: 
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
-64: Setting gen_seed to 2079829951
+64: Setting gen_seed to 1978891263
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -165368,9 +165530,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.001        0.001      189.3
+64:        Time:        0.001        0.001      190.4
 64:                  (ns/day)    (hour/ns)
-64: Performance:     2570.127        0.009
+64: Performance:     2349.777        0.010
 64: 
 64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (4 ms)
 64: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3
@@ -165415,7 +165577,7 @@
 64: 
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
-64: Setting gen_seed to -134349001
+64: Setting gen_seed to -35785234
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -165424,15 +165586,15 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.001        0.001      189.1
+64:        Time:        0.001        0.001      189.4
 64:                  (ns/day)    (hour/ns)
-64: Performance:     2554.026        0.009
+64: Performance:     2367.688        0.010
 64: 
 64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms)
 64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (18 ms total)
 64: 
 64: [----------] Global test environment tear-down
-64: [==========] 28 tests from 7 test suites ran. (1386 ms total)
+64: [==========] 28 tests from 7 test suites ran. (1392 ms total)
 64: [  PASSED  ] 27 tests.
 64: [  SKIPPED ] 1 test, listed below:
 64: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
@@ -165487,7 +165649,7 @@
 65: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules
 65: starting mdrun 'Channel_coco in octane membrane'
 65: 2 steps,      0.0 ps.
-65: Setting the LD random seed to -79962241
+65: Setting the LD random seed to -1151535235
 65: 
 65: Generated 330891 of the 330891 non-bonded parameter combinations
 65: 
@@ -165532,9 +165694,9 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 2.0%.
-65:  The balanceable part of the MD step is 24%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+65:  Average load imbalance: 0.7%.
+65:  The balanceable part of the MD step is 23%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 0.2%.
 65: 
 65: 
 65: NOTE: 5 % of the run time was spent in domain decomposition,
@@ -165542,9 +165704,9 @@
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.641        0.160      399.8
+65:        Time:        0.646        0.162      399.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:        8.080        2.970
+65: Performance:        8.015        2.995
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 65: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps
 65: 
@@ -165569,15 +165731,15 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 18 % of the run time was spent in pair search,
+65: NOTE: 22 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.578        0.145      399.7
+65:        Time:        0.459        0.115      399.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:        8.967        2.676
-65: [       OK ] CompelTest.SwapCanRun (723 ms)
-65: [----------] 1 test from CompelTest (723 ms total)
+65: Performance:       11.275        2.129
+65: [       OK ] CompelTest.SwapCanRun (691 ms)
+65: [----------] 1 test from CompelTest (691 ms total)
 65: 
 65: [----------] 6 tests from BondedInteractionsTest
 65: [ RUN      ] BondedInteractionsTest.NormalBondWorks
@@ -165619,22 +165781,22 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 41 % of the run time was spent in domain decomposition,
-65:       26 % of the run time was spent in pair search,
+65: NOTE: 17 % of the run time was spent in domain decomposition,
+65:       12 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.037        0.009      398.9
+65:        Time:        0.001        0.000      373.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:        9.297        2.582
-65: Setting the LD random seed to -840179749
+65: Performance:      305.297        0.079
+65: Setting the LD random seed to 2046545877
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.NormalBondWorks (21 ms)
+65: [       OK ] BondedInteractionsTest.NormalBondWorks (5 ms)
 65: [ RUN      ] BondedInteractionsTest.TabulatedBondWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]:
@@ -165674,22 +165836,25 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 32 % of the run time was spent in domain decomposition,
-65:       24 % of the run time was spent in pair search,
+65: NOTE: 18 % of the run time was spent in domain decomposition,
+65:       12 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
+65: NOTE: 5 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
+65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.053        0.013      399.3
+65:        Time:        0.001        0.000      378.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:        6.491        3.698
-65: Setting the LD random seed to -553665753
+65: Performance:      285.682        0.084
+65: Setting the LD random seed to -730359817
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.TabulatedBondWorks (27 ms)
+65: [       OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms)
 65: [ RUN      ] BondedInteractionsTest.NormalAngleWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]:
@@ -165729,22 +165894,22 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 26 % of the run time was spent in domain decomposition,
-65:       20 % of the run time was spent in pair search,
+65: NOTE: 12 % of the run time was spent in domain decomposition,
+65:       6 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.045        0.011      399.0
+65:        Time:        0.002        0.001      385.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.621        3.149
-65: Setting the LD random seed to -544261633
+65: Performance:      163.754        0.147
+65: Setting the LD random seed to 2138421143
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.NormalAngleWorks (49 ms)
+65: [       OK ] BondedInteractionsTest.NormalAngleWorks (5 ms)
 65: [ RUN      ] BondedInteractionsTest.TabulatedAngleWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]:
@@ -165784,22 +165949,22 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 30 % of the run time was spent in domain decomposition,
-65:       37 % of the run time was spent in pair search,
+65: NOTE: 19 % of the run time was spent in domain decomposition,
+65:       12 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.036        0.009      398.2
+65:        Time:        0.001        0.000      374.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:        9.562        2.510
-65: Setting the LD random seed to -781279490
+65: Performance:      327.213        0.073
+65: Setting the LD random seed to 2086354233
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (98 ms)
+65: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms)
 65: [ RUN      ] BondedInteractionsTest.NormalDihedralWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]:
@@ -165839,22 +166004,22 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 30 % of the run time was spent in domain decomposition,
-65:       23 % of the run time was spent in pair search,
+65: NOTE: 18 % of the run time was spent in domain decomposition,
+65:       13 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.039        0.010      399.0
+65:        Time:        0.001        0.000      372.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:        8.737        2.747
-65: Setting the LD random seed to -2752545
+65: Performance:      308.284        0.078
+65: Setting the LD random seed to 1962841919
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.NormalDihedralWorks (21 ms)
+65: [       OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms)
 65: [ RUN      ] BondedInteractionsTest.TabulatedDihedralWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]:
@@ -165894,23 +166059,23 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 31 % of the run time was spent in domain decomposition,
-65:       23 % of the run time was spent in pair search,
+65: NOTE: 19 % of the run time was spent in domain decomposition,
+65:       12 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.039        0.010      399.1
+65:        Time:        0.001        0.000      376.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:        8.893        2.699
-65: Setting the LD random seed to -4348554
+65: Performance:      304.912        0.079
+65: Setting the LD random seed to -8454243
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (23 ms)
-65: [----------] 6 tests from BondedInteractionsTest (242 ms total)
+65: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms)
+65: [----------] 6 tests from BondedInteractionsTest (34 ms total)
 65: 
 65: [----------] 2 tests from BoxDeformationTest
 65: [ RUN      ] BoxDeformationTest.flowDoesNotAffectEkin
@@ -165945,27 +166110,27 @@
 65: starting mdrun 'Argon'
 65: 0 steps,      0.0 ps.
 65: 
-65: NOTE: 29 % of the run time was spent in domain decomposition,
-65:       25 % of the run time was spent in pair search,
+65: NOTE: 19 % of the run time was spent in domain decomposition,
+65:       17 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.039        0.010      397.3
+65:        Time:        0.001        0.000      310.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       17.668        1.358
+65: Performance:      831.642        0.029
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file
-65: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -288489605
+65: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 1006631926
 65: 
 65: Generated 1 of the 1 non-bonded parameter combinations
 65: 
 65: Excluding 1 bonded neighbours molecule type 'Argon'
 65: 
-65: Setting gen_seed to -269750947
+65: Setting gen_seed to -286420257
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (30 ms)
+65: [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms)
 65: [ RUN      ] BoxDeformationTest.EnergiesWithinTolerances
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]:
@@ -165993,7 +166158,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 20 steps,      0.0 ps.
-65: Setting the LD random seed to -1209074243
+65: Setting the LD random seed to -537006101
 65: 
 65: Generated 330891 of the 330891 non-bonded parameter combinations
 65: 
@@ -166014,18 +166179,18 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 0.2%.
-65:  The balanceable part of the MD step is 34%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 0.1%.
+65:  Average load imbalance: 0.7%.
+65:  The balanceable part of the MD step is 68%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 65: 
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.884        0.221      399.9
+65:        Time:        0.130        0.033      399.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.419        1.462
+65: Performance:      111.288        0.216
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (550 ms)
-65: [----------] 2 tests from BoxDeformationTest (581 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (326 ms)
+65: [----------] 2 tests from BoxDeformationTest (331 ms total)
 65: 
 65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest
 65: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0
@@ -166063,7 +166228,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'UNNAMED in water'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -203424265
+65: Setting the LD random seed to -763396289
 65: 
 65: Generated 2211 of the 2211 non-bonded parameter combinations
 65: 
@@ -166083,10 +166248,13 @@
 65: 
 65: Writing final coordinates.
 65: 
+65: NOTE: 9 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
+65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.253        0.063      399.5
+65:        Time:        0.011        0.003      391.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:        6.833        3.512
+65: Performance:      154.050        0.156
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 65:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -166121,7 +166289,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'UNNAMED in water'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -704661699
+65: Setting the LD random seed to 2140142570
 65: 
 65: Generated 2211 of the 2211 non-bonded parameter combinations
 65: 
@@ -166141,10 +166309,13 @@
 65: 
 65: Writing final coordinates.
 65: 
+65: NOTE: 12 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
+65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.207        0.052      399.4
+65:        Time:        0.009        0.002      389.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:        8.322        2.884
+65: Performance:      189.981        0.126
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
 65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         trr version: GMX_trn_file (double precision)
@@ -166152,7 +166323,7 @@
 65: 
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (200 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (46 ms)
 65: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
@@ -166188,7 +166359,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'UNNAMED in water'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -164378
+65: Setting the LD random seed to -1476928517
 65: 
 65: Generated 2211 of the 2211 non-bonded parameter combinations
 65: 
@@ -166208,17 +166379,13 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 12 % of the run time was spent in domain decomposition,
-65:       4 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65: NOTE: 9 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.123        0.031      398.8
+65:        Time:        0.011        0.003      391.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.962        1.719
+65: Performance:      156.040        0.154
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 65:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -166255,7 +166422,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'UNNAMED in water'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -1351092886
+65: Setting the LD random seed to 2029480685
 65: 
 65: Generated 2211 of the 2211 non-bonded parameter combinations
 65: 
@@ -166275,21 +166442,21 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 19 % of the run time was spent communicating energies,
+65: NOTE: 12 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      383.5
+65:        Time:        0.008        0.002      389.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:      309.919        0.077
+65: Performance:      204.670        0.117
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file
 65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 65: 
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (70 ms)
-65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (270 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (41 ms)
+65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (88 ms total)
 65: 
 65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest
 65: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0
@@ -166320,7 +166487,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to 2142761599
+65: Setting the LD random seed to -671089185
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -166334,17 +166501,13 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 12 % of the run time was spent in domain decomposition,
-65:       4 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
-65: NOTE: 6 % of the run time was spent communicating energies,
+65: NOTE: 26 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.106        0.027      399.0
+65:        Time:        0.003        0.001      374.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.193        1.482
+65: Performance:      533.159        0.045
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 65:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -166374,7 +166537,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -1678909697
+65: Setting the LD random seed to -137447491
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -166388,21 +166551,21 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 34 % of the run time was spent communicating energies,
+65: NOTE: 26 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.004        0.001      367.8
+65:        Time:        0.003        0.001      376.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:      449.056        0.053
+65: Performance:      483.764        0.050
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
 65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 65: 
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (43 ms)
-65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (43 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (12 ms)
+65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (12 ms total)
 65: 
 65: [----------] 12 tests from FreezeWorks/FreezeGroupTest
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/0
@@ -166481,24 +166644,28 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 27.1%.
-65:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 11.4%.
+65:  Average load imbalance: 35.7%.
+65:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 14.3%.
 65: 
-65: NOTE: 11.4 % of the available CPU time was lost due to load imbalance
+65: NOTE: 14.3 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
 65:       e.g. by using fewer domains along the box dimension in which there is
 65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 22 % of the run time was spent communicating energies,
+65: NOTE: 11 % of the run time was spent in domain decomposition,
+65:       4 % of the run time was spent in pair search,
+65:       you might want to increase nstlist (this has no effect on accuracy)
+65: 
+65: NOTE: 15 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      386.4
+65:        Time:        0.005        0.001      386.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:      661.493        0.036
+65: Performance:      558.714        0.043
 65: 
 65: 
 65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (12 ms)
@@ -166577,27 +166744,31 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 12.9%.
+65:  Average load imbalance: 34.5%.
 65:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 5.8%.
+65:  Part of the total run time spent waiting due to load imbalance: 15.7%.
 65: 
-65: NOTE: 5.8 % of the available CPU time was lost due to load imbalance
+65: NOTE: 15.7 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
 65:       e.g. by using fewer domains along the box dimension in which there is
 65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 31 % of the run time was spent communicating energies,
+65: NOTE: 11 % of the run time was spent in domain decomposition,
+65:       4 % of the run time was spent in pair search,
+65:       you might want to increase nstlist (this has no effect on accuracy)
+65: 
+65: NOTE: 15 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.006        0.002      380.6
+65:        Time:        0.006        0.001      382.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:      456.536        0.053
+65: Performance:      537.402        0.045
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (22 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (13 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/2
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
@@ -166674,31 +166845,27 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 14.2%.
-65:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 5.9%.
+65:  Average load imbalance: 35.3%.
+65:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 13.6%.
 65: 
-65: NOTE: 5.9 % of the available CPU time was lost due to load imbalance
+65: NOTE: 13.6 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
 65:       e.g. by using fewer domains along the box dimension in which there is
 65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 11 % of the run time was spent in domain decomposition,
-65:       3 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
-65: NOTE: 26 % of the run time was spent communicating energies,
+65: NOTE: 11 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      381.7
+65:        Time:        0.009        0.002      390.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:      563.833        0.043
+65: Performance:      327.032        0.073
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (19 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (13 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/3
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]:
@@ -166775,27 +166942,27 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 17.4%.
-65:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 8.1%.
+65:  Average load imbalance: 26.1%.
+65:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 12.5%.
 65: 
-65: NOTE: 8.1 % of the available CPU time was lost due to load imbalance
+65: NOTE: 12.5 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
 65:       e.g. by using fewer domains along the box dimension in which there is
 65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 24 % of the run time was spent communicating energies,
+65: NOTE: 17 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      378.9
+65:        Time:        0.006        0.001      386.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:      545.582        0.044
+65: Performance:      542.136        0.044
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (18 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (12 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/4
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
@@ -166871,27 +167038,27 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 22.1%.
+65:  Average load imbalance: 24.9%.
 65:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 10.7%.
+65:  Part of the total run time spent waiting due to load imbalance: 12.0%.
 65: 
-65: NOTE: 10.7 % of the available CPU time was lost due to load imbalance
+65: NOTE: 12.0 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
 65:       e.g. by using fewer domains along the box dimension in which there is
 65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 20 % of the run time was spent communicating energies,
+65: NOTE: 19 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.007        0.002      332.0
+65:        Time:        0.006        0.002      385.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:      375.553        0.064
+65: Performance:      507.704        0.047
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (18 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (12 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
 65: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped
 65: Parrinello-Rahman is not implemented in md-vv.
@@ -166968,12 +167135,12 @@
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      385.4
+65:        Time:        0.005        0.001      385.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:      551.021        0.044
+65: Performance:      598.109        0.040
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (22 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (18 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/7
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
@@ -167042,16 +167209,16 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 18 % of the run time was spent communicating energies,
+65: NOTE: 16 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.006        0.001      385.9
+65:        Time:        0.005        0.001      385.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:      530.237        0.045
+65: Performance:      544.853        0.044
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (20 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (19 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/8
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
@@ -167120,16 +167287,16 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 13 % of the run time was spent communicating energies,
+65: NOTE: 17 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      385.5
+65:        Time:        0.005        0.001      385.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:      566.379        0.042
+65: Performance:      580.078        0.041
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (19 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (18 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/9
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
@@ -167198,13 +167365,13 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 15 % of the run time was spent communicating energies,
+65: NOTE: 20 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.006        0.001      387.1
+65:        Time:        0.004        0.001      383.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:      524.651        0.046
+65: Performance:      702.680        0.034
 65: 
 65: 
 65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (61 ms)
@@ -167276,13 +167443,17 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 17 % of the run time was spent communicating energies,
+65: NOTE: 4 % of the run time was spent in domain decomposition,
+65:       11 % of the run time was spent in pair search,
+65:       you might want to increase nstlist (this has no effect on accuracy)
+65: 
+65: NOTE: 16 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      383.6
+65:        Time:        0.006        0.001      386.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:      639.822        0.038
+65: Performance:      539.848        0.044
 65: 
 65: 
 65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (63 ms)
@@ -167358,13 +167529,13 @@
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.004        0.001      381.5
+65:        Time:        0.005        0.001      383.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:      676.588        0.035
+65: Performance:      646.929        0.037
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (61 ms)
-65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (342 ms total)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (64 ms)
+65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (311 ms total)
 65: 
 65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest
 65: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0
@@ -167410,7 +167581,7 @@
 65: 
 65: Excluding 2 bonded neighbours molecule type 'SOL'
 65: 
-65: Setting gen_seed to -1146096385
+65: Setting gen_seed to 797955826
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
@@ -167421,22 +167592,22 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 9.1%.
-65:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 4.0%.
+65:  Average load imbalance: 8.5%.
+65:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 3.9%.
 65: 
 65: 
 65: NOTE: 10 % of the run time was spent in domain decomposition,
 65:       6 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 21 % of the run time was spent communicating energies,
+65: NOTE: 22 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.001      380.2
+65:        Time:        0.003        0.001      380.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1830.242        0.013
+65: Performance:     1846.824        0.013
 65: 
 65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (5 ms)
 65: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1
@@ -167481,7 +167652,7 @@
 65: 
 65: Excluding 2 bonded neighbours molecule type 'SOL'
 65: 
-65: Setting gen_seed to -36454406
+65: Setting gen_seed to 1871704063
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
@@ -167492,22 +167663,22 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 8.3%.
-65:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 4.1%.
+65:  Average load imbalance: 3.5%.
+65:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 1.5%.
 65: 
 65: 
-65: NOTE: 10 % of the run time was spent in domain decomposition,
-65:       5 % of the run time was spent in pair search,
+65: NOTE: 12 % of the run time was spent in domain decomposition,
+65:       6 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 22 % of the run time was spent communicating energies,
+65: NOTE: 20 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.004        0.001      381.3
+65:        Time:        0.004        0.001      380.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1684.437        0.014
+65: Performance:     1628.100        0.015
 65: 
 65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms)
 65: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2
@@ -167553,7 +167724,7 @@
 65: 
 65: Excluding 2 bonded neighbours molecule type 'SOL'
 65: 
-65: Setting gen_seed to -33554443
+65: Setting gen_seed to -100737281
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
@@ -167564,18 +167735,18 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 8.0%.
+65:  Average load imbalance: 6.6%.
 65:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 4.0%.
+65:  Part of the total run time spent waiting due to load imbalance: 3.3%.
 65: 
 65: 
 65: NOTE: 22 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.004        0.001      381.3
+65:        Time:        0.003        0.001      381.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1686.396        0.014
+65: Performance:     1729.775        0.014
 65: 
 65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (5 ms)
 65: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3
@@ -167620,7 +167791,7 @@
 65: 
 65: Excluding 2 bonded neighbours molecule type 'SOL'
 65: 
-65: Setting gen_seed to -106569
+65: Setting gen_seed to 1043724255
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
@@ -167631,28 +167802,28 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 5.9%.
-65:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 3.2%.
+65:  Average load imbalance: 7.4%.
+65:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 3.7%.
 65: 
 65: 
-65: NOTE: 21 % of the run time was spent communicating energies,
+65: NOTE: 20 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.004        0.001      382.5
+65:        Time:        0.004        0.001      375.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1589.420        0.015
+65: Performance:     1590.002        0.015
 65: 
 65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (5 ms)
-65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (22 ms total)
+65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (23 ms total)
 65: 
 65: [----------] Global test environment tear-down
-65: [==========] 28 tests from 7 test suites ran. (2285 ms total)
+65: [==========] 28 tests from 7 test suites ran. (1550 ms total)
 65: [  PASSED  ] 27 tests.
 65: [  SKIPPED ] 1 test, listed below:
 65: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
-65/87 Test #65: MdrunTestsTwoRanks ........................   Passed    2.32 sec
+65/87 Test #65: MdrunTestsTwoRanks ........................   Passed    1.58 sec
 test 66
       Start 66: MdrunSingleRankAlgorithmsTests
 
@@ -167694,7 +167865,7 @@
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 66: starting mdrun 'Alanine dipeptide in vacuo'
 66: 200 steps,      0.4 ps.
-66: Setting the LD random seed to -92438529
+66: Setting the LD random seed to 1039131965
 66: 
 66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
@@ -167727,11 +167898,11 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.021        0.010      198.3
+66:        Time:        0.023        0.012      199.0
 66:                  (ns/day)    (hour/ns)
-66: Performance:     3327.925        0.007
-66: [       OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (55 ms)
-66: [----------] 1 test from DispersionCorrectionTest (55 ms total)
+66: Performance:     3015.960        0.008
+66: [       OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (64 ms)
+66: [----------] 1 test from DispersionCorrectionTest (64 ms total)
 66: 
 66: [----------] 1 test from OriresTest
 66: [ RUN      ] OriresTest.OriresCanRun
@@ -167760,7 +167931,7 @@
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 66: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1'
 66: 10 steps,      0.0 ps.
-66: Setting the LD random seed to 2070265701
+66: Setting the LD random seed to 989546492
 66: 
 66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
@@ -167789,9 +167960,9 @@
 66:                Core t (s)   Wall t (s)        (%)
 66:        Time:        0.010        0.005      198.1
 66:                  (ns/day)    (hour/ns)
-66: Performance:      384.626        0.062
-66: [       OK ] OriresTest.OriresCanRun (314 ms)
-66: [----------] 1 test from OriresTest (314 ms total)
+66: Performance:      389.227        0.062
+66: [       OK ] OriresTest.OriresCanRun (306 ms)
+66: [----------] 1 test from OriresTest (307 ms total)
 66: 
 66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest
 66: [ RUN      ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0
@@ -167823,7 +167994,7 @@
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 66: starting mdrun 'Dipoles'
 66: 20 steps,      0.1 ps.
-66: Setting the LD random seed to -406423841
+66: Setting the LD random seed to -1744963617
 66: 
 66: Generated 1 of the 1 non-bonded parameter combinations
 66: 
@@ -167842,13 +168013,13 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.028        0.014      199.1
+66:        Time:        0.029        0.015      199.3
 66:                  (ns/day)    (hour/ns)
-66: Performance:      320.497        0.075
+66: Performance:      310.532        0.077
 66: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file
 66: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.010         
Reading energy frame      2 time    0.020         
Reading energy frame      3 time    0.030         
Reading energy frame      4 time    0.040         
Reading energy frame      5 time    0.050         
Last energy frame read 5 time    0.050         trr version: GMX_trn_file (double precision)
 66: 
-66: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (27 ms)
+66: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (28 ms)
 66: [ RUN      ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1
 66: Test system 'epsilon-surface-constraint' cannot run with 1 ranks.
 66: The supported numbers are > 1.
@@ -167892,7 +168063,7 @@
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 66: starting mdrun 'Dipoles'
 66: 20 steps,      0.1 ps.
-66: Setting the LD random seed to -805308417
+66: Setting the LD random seed to 1943926733
 66: 
 66: Generated 1 of the 1 non-bonded parameter combinations
 66: 
@@ -167911,14 +168082,14 @@
 66:                Core t (s)   Wall t (s)        (%)
 66:        Time:        0.014        0.007      198.9
 66:                  (ns/day)    (hour/ns)
-66: Performance:      652.917        0.037
+66: Performance:      636.513        0.038
 66: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file
 66: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.010         
Reading energy frame      2 time    0.020         
Reading energy frame      3 time    0.030         
Reading energy frame      4 time    0.040         
Reading energy frame      5 time    0.050         
Last energy frame read 5 time    0.050         
 66: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (15 ms)
 66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (43 ms total)
 66: 
 66: [----------] Global test environment tear-down
-66: [==========] 5 tests from 3 test suites ran. (444 ms total)
+66: [==========] 5 tests from 3 test suites ran. (445 ms total)
 66: [  PASSED  ] 5 tests.
 66/87 Test #66: MdrunSingleRankAlgorithmsTests ............   Passed    0.47 sec
 test 67
@@ -167991,7 +168162,7 @@
 67: Excluding 2 bonded neighbours molecule type 'SOL'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (286 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (291 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -168056,7 +168227,7 @@
 67: Excluding 2 bonded neighbours molecule type 'SOL'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (282 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (277 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -168121,7 +168292,7 @@
 67: turning H bonds into constraints...
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (58 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (59 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
@@ -168362,8 +168533,8 @@
 67: Converted   15      Constraints with virtual sites to connections, 7 left
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms)
-67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (706 ms total)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms)
+67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (707 ms total)
 67: 
 67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0
@@ -168660,7 +168831,7 @@
 67: Excluding 3 bonded neighbours molecule type 'Glycine'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (59 ms)
+67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (58 ms)
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -168818,7 +168989,7 @@
 68: Excluding 2 bonded neighbours molecule type 'SOL'
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (292 ms)
+68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (264 ms)
 68: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1
 68: 
 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -168883,7 +169054,7 @@
 68: Excluding 2 bonded neighbours molecule type 'SOL'
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (276 ms)
+68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (282 ms)
 68: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2
 68: 
 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -169020,7 +169191,7 @@
 68: turning H bonds into constraints...
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (61 ms)
+68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (62 ms)
 68: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4
 68: 
 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -169190,7 +169361,7 @@
 68: 
 68: This run will generate roughly 0 Mb of data
 68: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (12 ms)
-68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (718 ms total)
+68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (698 ms total)
 68: 
 68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest
 68: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0
@@ -169295,7 +169466,7 @@
 68: Excluding 1 bonded neighbours molecule type 'Argon'
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms)
+68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms)
 68: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2
 68: 
 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -169393,7 +169564,7 @@
 68: Excluding 3 bonded neighbours molecule type 'Glycine'
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (61 ms)
+68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (62 ms)
 68: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4
 68: 
 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -169459,7 +169630,7 @@
 68: Excluding 3 bonded neighbours molecule type 'Glycine'
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (61 ms)
+68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (63 ms)
 68: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5
 68: 
 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -169505,12 +169676,12 @@
 68: 
 68: This run will generate roughly 0 Mb of data
 68: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (57 ms)
-68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (193 ms total)
+68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (196 ms total)
 68: 
 68: [----------] Global test environment tear-down
-68: [==========] 12 tests from 2 test suites ran. (934 ms total)
+68: [==========] 12 tests from 2 test suites ran. (908 ms total)
 68: [  PASSED  ] 12 tests.
-68/87 Test #68: Minimize2RankTests ........................   Passed    0.96 sec
+68/87 Test #68: Minimize2RankTests ........................   Passed    0.93 sec
 test 69
       Start 69: MdrunNonIntegratorTests
 
@@ -169531,7 +169702,7 @@
 69: 
 69: Coulomb LJ   comb. SIMD    Mcycles  Mcycles/it.   pairs/cycle
 69:                                                 total    useful
-69: Ewald   all  geom. 4xM       0.237     0.2366   4.4793   2.6621
+69: Ewald   all  geom. 4xM       0.235     0.2348   4.5138   2.6826
 69: [       OK ] NonbondedBenchTest.BasicEndToEndTest (26 ms)
 69: [----------] 1 test from NonbondedBenchTest (26 ms total)
 69: 
@@ -169688,7 +169859,7 @@
 69: Full matrix storage format, nrow=768, ncols=768
 69: Writing eigenfrequencies - negative eigenvalues will be set to zero.
 69: Cannot compute entropy when -first = 7
-69: [       OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (786 ms)
+69: [       OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (795 ms)
 69: [ RUN      ] NormalModesWorks/NormalModesTest.WithinTolerances/2
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]:
@@ -169760,7 +169931,7 @@
 69: Full matrix storage format, nrow=18, ncols=18
 69: Writing eigenfrequencies - negative eigenvalues will be set to zero.
 69: Cannot compute entropy when -first = 7
-69: [       OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (279 ms)
+69: [       OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (287 ms)
 69: [ RUN      ] NormalModesWorks/NormalModesTest.WithinTolerances/3
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]:
@@ -169837,7 +170008,7 @@
 69: Full matrix storage format, nrow=9, ncols=9
 69: Writing eigenfrequencies - negative eigenvalues will be set to zero.
 69: Cannot compute entropy when -first = 7
-69: [       OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (270 ms)
+69: [       OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (282 ms)
 69: [ RUN      ] NormalModesWorks/NormalModesTest.WithinTolerances/4
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]:
@@ -169906,7 +170077,7 @@
 69: Writing eigenfrequencies - negative eigenvalues will be set to zero.
 69: Cannot compute entropy when -first = 7
 69: [       OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (5 ms)
-69: [----------] 5 tests from NormalModesWorks/NormalModesTest (1348 ms total)
+69: [----------] 5 tests from NormalModesWorks/NormalModesTest (1377 ms total)
 69: 
 69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0
@@ -169957,9 +170128,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.001      192.1
+69:        Time:        0.002        0.001      192.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1956.987        0.012
+69: Performance:     1866.281        0.013
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -169975,13 +170146,13 @@
 69: trr version: GMX_trn_file (double precision)
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 20 % of the run time was spent in pair search,
+69: NOTE: 18 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.000      191.6
+69:        Time:        0.001        0.000      192.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:     3931.457        0.006
+69: Performance:     3686.771        0.007
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -170035,9 +170206,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      195.7
+69:        Time:        0.002        0.001      195.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1440.401        0.017
+69: Performance:     1404.604        0.017
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -170052,13 +170223,13 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 20 % of the run time was spent in pair search,
+69: NOTE: 19 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.000      192.3
+69:        Time:        0.001        0.000      191.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:     4098.865        0.006
+69: Performance:     3904.052        0.006
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -170108,9 +170279,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.001      193.4
+69:        Time:        0.001        0.001      192.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:     2068.007        0.012
+69: Performance:     1954.503        0.012
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746
 69: 
@@ -170130,9 +170301,9 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.000      192.5
+69:        Time:        0.001        0.000      191.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:     4145.756        0.006
+69: Performance:     3693.402        0.006
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -170182,9 +170353,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.001      192.8
+69:        Time:        0.001        0.001      193.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:     2039.932        0.012
+69: Performance:     1906.124        0.013
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 69: 
@@ -170204,9 +170375,9 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.000      191.8
+69:        Time:        0.001        0.000      192.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:     4126.319        0.006
+69: Performance:     3428.266        0.007
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -170269,9 +170440,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      192.2
+69:        Time:        0.002        0.001      189.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1681.385        0.014
+69: Performance:     1592.708        0.015
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -170286,18 +170457,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 23 % of the run time was spent in pair search,
+69: NOTE: 21 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.000      192.6
+69:        Time:        0.001        0.000      192.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:     3538.537        0.007
+69: Performance:     3157.660        0.008
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (273 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (280 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]:
@@ -170355,9 +170526,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      195.4
+69:        Time:        0.002        0.001      195.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1209.145        0.020
+69: Performance:     1254.959        0.019
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -170372,18 +170543,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 22 % of the run time was spent in pair search,
+69: NOTE: 21 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.000      192.2
+69:        Time:        0.001        0.000      191.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:     3346.330        0.007
+69: Performance:     3360.935        0.007
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (276 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (280 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]:
@@ -170437,9 +170608,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      188.8
+69:        Time:        0.002        0.001      189.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1610.613        0.015
+69: Performance:     1638.020        0.015
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834
 69: 
@@ -170455,18 +170626,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 25 % of the run time was spent in pair search,
+69: NOTE: 21 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.000      192.2
+69:        Time:        0.001        0.000      191.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:     3242.418        0.007
+69: Performance:     3092.668        0.008
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (276 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (279 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]:
@@ -170520,9 +170691,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      190.1
+69:        Time:        0.002        0.001      186.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1542.848        0.016
+69: Performance:     1483.051        0.016
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 69: 
@@ -170542,14 +170713,14 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.000      192.4
+69:        Time:        0.001        0.000      192.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:     3331.852        0.007
+69: Performance:     3225.442        0.007
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (274 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (276 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]:
@@ -170632,9 +170803,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      195.4
+69:        Time:        0.004        0.002      195.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:      756.737        0.032
+69: Performance:      714.852        0.034
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -170651,18 +170822,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 20 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.001      193.9
+69:        Time:        0.001        0.001      192.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:     2049.432        0.012
+69: Performance:     1935.468        0.012
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (15 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (16 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]:
@@ -170745,9 +170916,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      191.5
+69:        Time:        0.004        0.002      195.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:      674.468        0.036
+69: Performance:      651.501        0.037
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -170768,9 +170939,9 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.001      194.1
+69:        Time:        0.001        0.001      193.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:     2008.016        0.012
+69: Performance:     1947.090        0.012
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -170853,9 +171024,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      194.3
+69:        Time:        0.004        0.002      195.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:      757.947        0.032
+69: Performance:      703.746        0.034
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871
 69: 
@@ -170873,18 +171044,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 18 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.001      193.7
+69:        Time:        0.002        0.001      193.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1915.607        0.013
+69: Performance:     1778.462        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (73 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (74 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]:
@@ -170962,9 +171133,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.005        0.002      196.2
+69:        Time:        0.005        0.003      196.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:      595.457        0.040
+69: Performance:      549.955        0.044
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814
 69: 
@@ -170986,15 +171157,15 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.001      193.8
+69:        Time:        0.002        0.001      192.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1900.245        0.013
+69: Performance:     1819.431        0.013
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (38 ms)
-69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1271 ms total)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (39 ms)
+69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1290 ms total)
 69: 
 69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0
@@ -171061,9 +171232,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      193.1
+69:        Time:        0.004        0.002      194.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:      769.978        0.031
+69: Performance:      650.401        0.037
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -171078,18 +171249,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 17 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      194.0
+69:        Time:        0.002        0.001      193.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1633.243        0.015
+69: Performance:     1572.382        0.015
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (15 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]:
@@ -171154,9 +171325,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      194.7
+69:        Time:        0.004        0.002      192.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:      811.566        0.030
+69: Performance:      736.913        0.033
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -171171,13 +171342,13 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 15 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
 69:        Time:        0.002        0.001      193.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1600.570        0.015
+69: Performance:     1578.425        0.015
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -171247,9 +171418,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      193.3
+69:        Time:        0.004        0.002      194.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:      803.102        0.030
+69: Performance:      763.963        0.031
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -171268,9 +171439,9 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.1
+69:        Time:        0.002        0.001      193.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1621.209        0.015
+69: Performance:     1546.334        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -171340,9 +171511,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      194.6
+69:        Time:        0.004        0.002      194.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:      793.993        0.030
+69: Performance:      765.767        0.031
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -171357,13 +171528,13 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 14 % of the run time was spent in pair search,
+69: NOTE: 15 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.5
+69:        Time:        0.002        0.001      193.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1502.950        0.016
+69: Performance:     1518.884        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -171433,9 +171604,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      194.3
+69:        Time:        0.004        0.002      194.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:      776.187        0.031
+69: Performance:      768.441        0.031
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -171450,13 +171621,13 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 17 % of the run time was spent in pair search,
+69: NOTE: 15 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.9
+69:        Time:        0.002        0.001      193.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1615.682        0.015
+69: Performance:     1548.666        0.015
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -171526,9 +171697,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      194.6
+69:        Time:        0.004        0.002      194.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:      796.251        0.030
+69: Performance:      740.723        0.032
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -171543,18 +171714,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 15 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.5
+69:        Time:        0.002        0.001      192.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1670.896        0.014
+69: Performance:     1528.304        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (14 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]:
@@ -171619,9 +171790,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      193.0
+69:        Time:        0.004        0.002      193.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:      803.940        0.030
+69: Performance:      763.584        0.031
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -171636,13 +171807,13 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 15 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.5
+69:        Time:        0.002        0.001      192.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1614.411        0.015
+69: Performance:     1502.217        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -171712,9 +171883,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      193.2
+69:        Time:        0.004        0.002      194.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:      790.631        0.030
+69: Performance:      713.197        0.034
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -171733,14 +171904,14 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.1
+69:        Time:        0.002        0.001      192.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1611.034        0.015
+69: Performance:     1521.510        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (15 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]:
@@ -171805,9 +171976,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      193.4
+69:        Time:        0.004        0.002      194.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:      770.267        0.031
+69: Performance:      756.458        0.032
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -171826,14 +171997,14 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.2
+69:        Time:        0.002        0.001      192.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1624.629        0.015
+69: Performance:     1538.610        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (15 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]:
@@ -171898,9 +172069,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      194.7
+69:        Time:        0.004        0.002      194.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:      789.718        0.030
+69: Performance:      758.320        0.032
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -171919,14 +172090,14 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      194.1
+69:        Time:        0.002        0.001      192.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1680.009        0.014
+69: Performance:     1537.074        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (15 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]:
@@ -171991,9 +172162,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      193.5
+69:        Time:        0.004        0.002      194.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:      797.281        0.030
+69: Performance:      736.473        0.033
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -172012,14 +172183,14 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.2
+69:        Time:        0.002        0.001      192.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1633.243        0.015
+69: Performance:     1556.098        0.015
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (15 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]:
@@ -172084,9 +172255,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.005        0.002      197.2
+69:        Time:        0.005        0.003      197.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:      642.733        0.037
+69: Performance:      574.468        0.042
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -172101,18 +172272,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 15 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.6
+69:        Time:        0.002        0.001      193.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1655.184        0.014
+69: Performance:     1474.179        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (15 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]:
@@ -172177,9 +172348,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.005        0.002      197.1
+69:        Time:        0.005        0.003      197.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:      634.982        0.038
+69: Performance:      584.774        0.041
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -172194,18 +172365,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 15 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.6
+69:        Time:        0.002        0.001      193.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1613.143        0.015
+69: Performance:     1525.655        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (15 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]:
@@ -172272,7 +172443,7 @@
 69:                Core t (s)   Wall t (s)        (%)
 69:        Time:        0.005        0.002      196.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:      630.111        0.038
+69: Performance:      611.898        0.039
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -172287,18 +172458,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 16 % of the run time was spent in pair search,
+69: NOTE: 14 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.9
+69:        Time:        0.002        0.001      192.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1622.917        0.015
+69: Performance:     1517.761        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (15 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]:
@@ -172363,9 +172534,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.005        0.002      196.5
+69:        Time:        0.005        0.002      197.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:      628.825        0.038
+69: Performance:      631.597        0.038
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -172380,18 +172551,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 17 % of the run time was spent in pair search,
+69: NOTE: 14 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
 69:        Time:        0.002        0.001      193.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1624.629        0.015
+69: Performance:     1571.981        0.015
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (15 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]:
@@ -172456,9 +172627,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.005        0.002      196.6
+69:        Time:        0.005        0.002      196.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:      618.347        0.039
+69: Performance:      613.911        0.039
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -172477,14 +172648,14 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.6
+69:        Time:        0.002        0.001      194.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1578.021        0.015
+69: Performance:     1537.458        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (15 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]:
@@ -172549,9 +172720,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.005        0.002      196.4
+69:        Time:        0.005        0.002      196.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:      619.155        0.039
+69: Performance:      622.974        0.039
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -172566,18 +172737,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 16 % of the run time was spent in pair search,
+69: NOTE: 15 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.4
+69:        Time:        0.002        0.001      192.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1629.787        0.015
+69: Performance:     1527.925        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (15 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]:
@@ -172642,9 +172813,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.005        0.002      196.5
+69:        Time:        0.005        0.002      195.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:      601.503        0.040
+69: Performance:      593.563        0.040
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -172663,14 +172834,14 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.3
+69:        Time:        0.002        0.001      193.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1634.110        0.015
+69: Performance:     1552.569        0.015
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (15 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]:
@@ -172735,9 +172906,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.005        0.002      196.4
+69:        Time:        0.005        0.002      196.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:      596.552        0.040
+69: Performance:      611.049        0.039
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -172756,14 +172927,14 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.8
+69:        Time:        0.002        0.001      191.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1652.963        0.015
+69: Performance:     1557.278        0.015
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (15 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]:
@@ -172828,9 +172999,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.005        0.002      197.1
+69:        Time:        0.005        0.003      197.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:      632.829        0.038
+69: Performance:      558.683        0.043
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -172849,14 +173020,14 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.3
+69:        Time:        0.002        0.001      191.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1625.058        0.015
+69: Performance:     1499.658        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (15 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]:
@@ -172921,9 +173092,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      197.3
+69:        Time:        0.005        0.002      196.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:      649.304        0.037
+69: Performance:      588.573        0.041
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -172942,14 +173113,14 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      192.9
+69:        Time:        0.002        0.001      193.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1648.540        0.015
+69: Performance:     1498.563        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (15 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]:
@@ -173014,9 +173185,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.005        0.002      196.7
+69:        Time:        0.005        0.003      197.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:      639.796        0.038
+69: Performance:      585.663        0.041
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI thread
@@ -173031,18 +173202,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 15 % of the run time was spent in pair search,
+69: NOTE: 14 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.4
+69:        Time:        0.002        0.001      192.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1676.808        0.014
+69: Performance:     1532.867        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (15 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (16 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]:
@@ -173104,7 +173275,7 @@
 69:                Core t (s)   Wall t (s)        (%)
 69:        Time:        0.004        0.002      195.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:      712.125        0.034
+69: Performance:      666.875        0.036
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 69: 
@@ -173124,14 +173295,14 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.6
+69:        Time:        0.002        0.001      193.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1412.009        0.017
+69: Performance:     1430.036        0.017
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (22 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (23 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]:
@@ -173191,9 +173362,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      195.3
+69:        Time:        0.004        0.002      195.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:      694.151        0.035
+69: Performance:      691.891        0.035
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 69: 
@@ -173213,9 +173384,9 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      191.9
+69:        Time:        0.002        0.001      192.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1557.672        0.015
+69: Performance:     1515.894        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -173280,9 +173451,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      193.8
+69:        Time:        0.004        0.002      195.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:      715.516        0.034
+69: Performance:      685.196        0.035
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 69: 
@@ -173302,9 +173473,9 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.6
+69:        Time:        0.002        0.001      193.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1501.851        0.016
+69: Performance:     1505.154        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -173369,9 +173540,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      194.8
+69:        Time:        0.004        0.002      195.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:      679.602        0.035
+69: Performance:      696.506        0.034
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 69: 
@@ -173391,9 +173562,9 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.0
+69:        Time:        0.002        0.001      193.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1579.234        0.015
+69: Performance:     1459.510        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -173458,9 +173629,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      194.7
+69:        Time:        0.004        0.002      195.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:      721.297        0.033
+69: Performance:      667.381        0.036
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 69: 
@@ -173476,18 +173647,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 16 % of the run time was spent in pair search,
+69: NOTE: 15 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.0
+69:        Time:        0.002        0.001      193.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1523.391        0.016
+69: Performance:     1522.638        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (22 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (23 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]:
@@ -173547,9 +173718,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      195.0
+69:        Time:        0.004        0.002      194.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:      710.073        0.034
+69: Performance:      671.967        0.036
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 69: 
@@ -173569,9 +173740,9 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.2
+69:        Time:        0.002        0.001      192.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1505.521        0.016
+69: Performance:     1480.912        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -173636,9 +173807,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      195.1
+69:        Time:        0.004        0.002      195.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:      724.179        0.033
+69: Performance:      705.115        0.034
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 69: 
@@ -173654,13 +173825,13 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 16 % of the run time was spent in pair search,
+69: NOTE: 15 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      193.0
+69:        Time:        0.002        0.001      193.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1550.615        0.015
+69: Performance:     1520.383        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -173725,9 +173896,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      194.7
+69:        Time:        0.004        0.002      195.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:      705.519        0.034
+69: Performance:      687.643        0.035
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 69: 
@@ -173743,13 +173914,13 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 15 % of the run time was spent in pair search,
+69: NOTE: 14 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      190.4
+69:        Time:        0.002        0.001      193.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1568.779        0.015
+69: Performance:     1423.427        0.017
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -173814,9 +173985,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      188.2
+69:        Time:        0.004        0.002      195.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:      703.104        0.034
+69: Performance:      683.068        0.035
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 69: 
@@ -173836,9 +174007,9 @@
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      192.5
+69:        Time:        0.002        0.001      192.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1572.382        0.015
+69: Performance:     1478.779        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -173903,9 +174074,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      195.0
+69:        Time:        0.004        0.002      194.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:      706.652        0.034
+69: Performance:      692.824        0.035
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 69: 
@@ -173921,13 +174092,13 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 16 % of the run time was spent in pair search,
+69: NOTE: 15 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      192.9
+69:        Time:        0.002        0.001      192.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1527.925        0.016
+69: Performance:     1506.995        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -173994,7 +174165,7 @@
 69:                Core t (s)   Wall t (s)        (%)
 69:        Time:        0.004        0.002      195.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:      713.362        0.034
+69: Performance:      697.689        0.034
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 69: 
@@ -174010,19 +174181,19 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 15 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      192.9
+69:        Time:        0.002        0.001      192.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1583.700        0.015
+69: Performance:     1471.011        0.016
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (22 ms)
-69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (582 ms total)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (23 ms)
+69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (610 ms total)
 69: 
 69: [----------] 2 tests from Angles1/SimpleMdrunTest
 69: [ RUN      ] Angles1/SimpleMdrunTest.WithinTolerances/0
@@ -174079,12 +174250,12 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.003        0.001      195.3
+69:        Time:        0.003        0.001      195.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:     3113.508        0.008
+69: Performance:     2938.747        0.008
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      5 time    0.020         
Reading energy frame      6 time    0.024         
Reading energy frame      7 time    0.028         
Reading energy frame      8 time    0.032         
Reading energy frame      9 time    0.036         
Reading energy frame     10 time    0.040         
Reading energy frame     11 time    0.044         
Reading energy frame     12 time    0.048         
Reading energy frame     13 time    0.050         
Last energy frame read 13 time    0.050         
-69: [       OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (5 ms)
+69: [       OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (6 ms)
 69: [ RUN      ] Angles1/SimpleMdrunTest.WithinTolerances/1
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]:
@@ -174139,18 +174310,18 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.004        0.002      197.0
+69:        Time:        0.004        0.002      192.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:     2446.946        0.010
+69: Performance:     2424.158        0.010
 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      5 time    0.020         
Reading energy frame      6 time    0.024         
Reading energy frame      7 time    0.028         
Reading energy frame      8 time    0.032         
Reading energy frame      9 time    0.036         
Reading energy frame     10 time    0.040         
Reading energy frame     11 time    0.044         
Reading energy frame     12 time    0.048         
Reading energy frame     13 time    0.050         
Last energy frame read 13 time    0.050         
 69: [       OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (6 ms)
 69: [----------] 2 tests from Angles1/SimpleMdrunTest (12 ms total)
 69: 
 69: [----------] Global test environment tear-down
-69: [==========] 53 tests from 5 test suites ran. (3268 ms total)
+69: [==========] 53 tests from 5 test suites ran. (3346 ms total)
 69: [  PASSED  ] 53 tests.
-69/87 Test #69: MdrunNonIntegratorTests ...................   Passed    3.29 sec
+69/87 Test #69: MdrunNonIntegratorTests ...................   Passed    3.37 sec
 test 70
       Start 70: MdrunTpiTests
 
@@ -174187,7 +174358,7 @@
 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 70: 
 70: This run will generate roughly 0 Mb of data
-70: [       OK ] Simple/TpiTest.ReproducesOutput/0 (279 ms)
+70: [       OK ] Simple/TpiTest.ReproducesOutput/0 (326 ms)
 70: [ RUN      ] Simple/TpiTest.ReproducesOutput/1
 70: Generating 1-4 interactions: fudge = 0.5
 70: Number of degrees of freedom in T-Coupling group System is 1308.00
@@ -174215,13 +174386,13 @@
 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 70: 
 70: This run will generate roughly 0 Mb of data
-70: [       OK ] Simple/TpiTest.ReproducesOutput/1 (255 ms)
-70: [----------] 2 tests from Simple/TpiTest (535 ms total)
+70: [       OK ] Simple/TpiTest.ReproducesOutput/1 (274 ms)
+70: [----------] 2 tests from Simple/TpiTest (600 ms total)
 70: 
 70: [----------] Global test environment tear-down
-70: [==========] 2 tests from 1 test suite ran. (543 ms total)
+70: [==========] 2 tests from 1 test suite ran. (615 ms total)
 70: [  PASSED  ] 2 tests.
-70/87 Test #70: MdrunTpiTests .............................   Passed    0.56 sec
+70/87 Test #70: MdrunTpiTests .............................   Passed    0.64 sec
 test 71
       Start 71: MdrunMpiTests
 
@@ -174268,16 +174439,16 @@
 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 71: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 71: 
-71: NOTE: 16 % of the run time was spent in domain decomposition,
-71:       9 % of the run time was spent in pair search,
+71: NOTE: 22 % of the run time was spent in domain decomposition,
+71:       7 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.000      376.2
+71:        Time:        0.002        0.001      375.2
 71:                  (ns/day)    (hour/ns)
-71: Performance:      173.101        0.139
+71: Performance:      152.874        0.157
 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file
-71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -68043538
+71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1946292653
 71: 
 71: Generated 10 of the 10 non-bonded parameter combinations
 71: 
@@ -174324,16 +174495,16 @@
 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 71: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 71: 
-71: NOTE: 53 % of the run time was spent in domain decomposition,
-71:       4 % of the run time was spent in pair search,
+71: NOTE: 15 % of the run time was spent in domain decomposition,
+71:       7 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.003        0.001      384.7
+71:        Time:        0.002        0.001      374.6
 71:                  (ns/day)    (hour/ns)
-71: Performance:      101.141        0.237
+71: Performance:      165.398        0.145
 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file
-71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -437389569
+71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 788446958
 71: 
 71: Generated 10 of the 10 non-bonded parameter combinations
 71: 
@@ -174342,7 +174513,7 @@
 71: Excluding 2 bonded neighbours molecule type 'SOL'
 71: 
 71: This run will generate roughly 0 Mb of data
-71: [       OK ] MimicTest.AllQuantumMol (10 ms)
+71: [       OK ] MimicTest.AllQuantumMol (11 ms)
 71: [ RUN      ] MimicTest.TwoQuantumMol
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]:
@@ -174381,15 +174552,15 @@
 71: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 71: 
 71: NOTE: 18 % of the run time was spent in domain decomposition,
-71:       9 % of the run time was spent in pair search,
+71:       8 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.000      373.8
+71:        Time:        0.002        0.001      376.5
 71:                  (ns/day)    (hour/ns)
-71: Performance:      192.044        0.125
+71: Performance:      160.918        0.149
 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file
-71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 1576008439
+71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -352338449
 71: 
 71: Generated 10 of the 10 non-bonded parameter combinations
 71: 
@@ -174398,7 +174569,7 @@
 71: Excluding 2 bonded neighbours molecule type 'SOL'
 71: 
 71: This run will generate roughly 0 Mb of data
-71: [       OK ] MimicTest.TwoQuantumMol (10 ms)
+71: [       OK ] MimicTest.TwoQuantumMol (11 ms)
 71: [ RUN      ] MimicTest.BondCuts
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]:
@@ -174436,16 +174607,16 @@
 71: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms.
 71: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 71: 
-71: NOTE: 11 % of the run time was spent in domain decomposition,
-71:       7 % of the run time was spent in pair search,
+71: NOTE: 13 % of the run time was spent in domain decomposition,
+71:       8 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.003        0.001      385.4
+71:        Time:        0.002        0.001      351.4
 71:                  (ns/day)    (hour/ns)
-71: Performance:      108.581        0.221
+71: Performance:      126.268        0.190
 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file
-71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 1943973365
+71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -285483265
 71: 
 71: Generated 2211 of the 2211 non-bonded parameter combinations
 71: 
@@ -174462,8 +174633,8 @@
 71: Note that mdrun will redetermine rlist based on the actual pair-list setup
 71: 
 71: This run will generate roughly 0 Mb of data
-71: [       OK ] MimicTest.BondCuts (26 ms)
-71: [----------] 4 tests from MimicTest (61 ms total)
+71: [       OK ] MimicTest.BondCuts (29 ms)
+71: [----------] 4 tests from MimicTest (65 ms total)
 71: 
 71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest
 71: Generating 1-4 interactions: fudge = 0.5
@@ -174506,7 +174677,7 @@
 71: 
 71: 
 71: There was 1 NOTE
-71: Setting the LD random seed to -538969795
+71: Setting the LD random seed to 233828337
 71: 
 71: Generated 3 of the 3 non-bonded parameter combinations
 71: 
@@ -174515,7 +174686,7 @@
 71: Excluding 2 bonded neighbours molecule type 'SOL'
 71: 
 71: This run will generate roughly 0 Mb of data
-71: Setting the LD random seed to 1056234346
+71: Setting the LD random seed to -83886470
 71: 
 71: Generated 3 of the 3 non-bonded parameter combinations
 71: 
@@ -174532,7 +174703,7 @@
 71: Note that mdrun will redetermine rlist based on the actual pair-list setup
 71: 
 71: This run will generate roughly 0 Mb of data
-71: Setting the LD random seed to -1125779587
+71: Setting the LD random seed to 771750476
 71: 
 71: Generated 3 of the 3 non-bonded parameter combinations
 71: 
@@ -174547,7 +174718,7 @@
 71: Estimate for the relative computational load of the PME mesh part: 1.00
 71: 
 71: This run will generate roughly 0 Mb of data
-71: Setting the LD random seed to 259988671
+71: Setting the LD random seed to 1811899899
 71: 
 71: Generated 3 of the 3 non-bonded parameter combinations
 71: 
@@ -174589,19 +174760,19 @@
 71: 
 71: Dynamic load balancing report:
 71:  DLB was turned on during the run due to measured imbalance.
-71:  Average load imbalance: 7.0%.
-71:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-71:  Part of the total run time spent waiting due to load imbalance: 3.0%.
+71:  Average load imbalance: 5.6%.
+71:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+71:  Part of the total run time spent waiting due to load imbalance: 2.8%.
 71:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 71: 
 71: 
-71: NOTE: 24 % of the run time was spent communicating energies,
+71: NOTE: 25 % of the run time was spent communicating energies,
 71:       you might want to increase some nst* mdp options
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.007        0.002      391.8
+71:        Time:        0.006        0.002      387.7
 71:                  (ns/day)    (hour/ns)
-71: Performance:      949.725        0.025
+71: Performance:     1102.760        0.022
 71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1
 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped
@@ -174633,14 +174804,14 @@
 71: 
 71: Writing final coordinates.
 71: 
-71: NOTE: 18 % of the run time was spent communicating energies,
+71: NOTE: 21 % of the run time was spent communicating energies,
 71:       you might want to increase some nst* mdp options
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.001      382.1
+71:        Time:        0.005        0.001      386.5
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1649.717        0.015
-71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms)
+71: Performance:     1517.325        0.016
+71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (5 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1
 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped
 71: Test configuration is invalid:
@@ -174673,15 +174844,15 @@
 71: 
 71: Dynamic load balancing report:
 71:  DLB was off during the run due to low measured imbalance.
-71:  Average load imbalance: 1.7%.
+71:  Average load imbalance: 2.5%.
 71:  The balanceable part of the MD step is 5%, load imbalance is computed from this.
 71:  Part of the total run time spent waiting due to load imbalance: 0.1%.
 71: 
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.053        0.013      398.6
+71:        Time:        0.052        0.013      398.6
 71:                  (ns/day)    (hour/ns)
-71: Performance:      136.520        0.176
+71: Performance:      139.095        0.173
 71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (27 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
@@ -174700,9 +174871,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.076        0.019      398.0
+71:        Time:        0.079        0.020      398.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:       94.422        0.254
+71: Performance:       91.867        0.261
 71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (30 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2
 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped
@@ -174728,10 +174899,10 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.050        0.013      398.0
+71:        Time:        0.052        0.013      398.2
 71:                  (ns/day)    (hour/ns)
-71: Performance:      143.402        0.167
-71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (39 ms)
+71: Performance:      138.746        0.173
+71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (43 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 71: Changing nstlist from 10 to 100, rlist from 1 to 1
@@ -174750,20 +174921,20 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.076        0.019      398.1
+71:        Time:        0.078        0.020      397.9
 71:                  (ns/day)    (hour/ns)
-71: Performance:       95.082        0.252
-71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (36 ms)
+71: Performance:       92.695        0.259
+71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (37 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped
 71: Test configuration is invalid:
 71:   Cannot use two separate PME ranks when there are only two ranks total
 71: 
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms)
-71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (144 ms total)
+71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (150 ms total)
 71: 
 71: [----------] Global test environment tear-down
-71: [==========] 16 tests from 2 test suites ran. (247 ms total)
+71: [==========] 16 tests from 2 test suites ran. (258 ms total)
 71: [  PASSED  ] 10 tests.
 71: [  SKIPPED ] 6 tests, listed below:
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1
@@ -174772,7 +174943,7 @@
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
-71/87 Test #71: MdrunMpiTests .............................   Passed    0.27 sec
+71/87 Test #71: MdrunMpiTests .............................   Passed    0.28 sec
 test 72
       Start 72: MdrunMultiSimTests
 
@@ -174874,7 +175045,7 @@
 75: 
 75: 
 75: There were 3 NOTEs
-75: Setting the LD random seed to -831005003
+75: Setting the LD random seed to -1176504328
 75: 
 75: Generated 8 of the 10 non-bonded parameter combinations
 75: 
@@ -174897,7 +175068,7 @@
 75: Estimate for the relative computational load of the PME mesh part: 1.00
 75: 
 75: This run will generate roughly 0 Mb of data
-75: Setting the LD random seed to -67145747
+75: Setting the LD random seed to -688681
 75: 
 75: Generated 8 of the 10 non-bonded parameter combinations
 75: 
@@ -174939,11 +175110,11 @@
 75: Writing final coordinates.
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.046        0.023      199.6
+75:        Time:        0.046        0.023      199.4
 75:                  (ns/day)    (hour/ns)
-75: Performance:       78.595        0.305
+75: Performance:       79.391        0.302
 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file
-75: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (38 ms)
+75: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (35 ms)
 75: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto
 75: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 75: Can not increase nstlist because an NVE ensemble is used
@@ -174961,9 +175132,9 @@
 75: Writing final coordinates.
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.044        0.022      199.5
+75:        Time:        0.045        0.023      199.5
 75:                  (ns/day)    (hour/ns)
-75: Performance:       82.287        0.292
+75: Performance:       80.198        0.299
 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as double precision energy file
 75: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (29 ms)
 75: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
@@ -175008,11 +175179,11 @@
 75: 0 steps,      0.0 ps.
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.009        0.004      196.5
+75:        Time:        0.009        0.005      196.9
 75:                  (ns/day)    (hour/ns)
-75: Performance:       19.482        1.232
+75: Performance:       19.088        1.257
 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file
-75: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (23 ms)
+75: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (19 ms)
 75: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 75: Test is being skipped because:
@@ -175116,9 +175287,9 @@
 75: Writing final coordinates.
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.044        0.022      199.6
+75:        Time:        0.044        0.022      199.4
 75:                  (ns/day)    (hour/ns)
-75: Performance:       82.671        0.290
+75: Performance:       83.112        0.289
 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as double precision energy file
 75: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (29 ms)
 75: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
@@ -175139,10 +175310,10 @@
 75:     Non-GPU build of GROMACS.
 75: 
 75: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms)
-75: [----------] 19 tests from ReproducesEnergies/PmeTest (122 ms total)
+75: [----------] 19 tests from ReproducesEnergies/PmeTest (115 ms total)
 75: 
 75: [----------] Global test environment tear-down
-75: [==========] 19 tests from 1 test suite ran. (149 ms total)
+75: [==========] 19 tests from 1 test suite ran. (139 ms total)
 75: [  PASSED  ] 4 tests.
 75: [  SKIPPED ] 15 tests, listed below:
 75: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
@@ -175160,7 +175331,7 @@
 75: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu
 75: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 75: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu
-75/87 Test #75: MdrunMpi1RankPmeTests .....................   Passed    0.17 sec
+75/87 Test #75: MdrunMpi1RankPmeTests .....................   Passed    0.16 sec
 test 76
       Start 76: MdrunMpi2RankPmeTests
 
@@ -175207,7 +175378,7 @@
 76: 
 76: 
 76: There were 3 NOTEs
-76: Setting the LD random seed to 1333699579
+76: Setting the LD random seed to -294662211
 76: 
 76: Generated 8 of the 10 non-bonded parameter combinations
 76: 
@@ -175230,7 +175401,7 @@
 76: Estimate for the relative computational load of the PME mesh part: 1.00
 76: 
 76: This run will generate roughly 0 Mb of data
-76: Setting the LD random seed to -295780899
+76: Setting the LD random seed to -1921255215
 76: 
 76: Generated 8 of the 10 non-bonded parameter combinations
 76: 
@@ -175274,20 +175445,20 @@
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 7.9%.
-76:  The balanceable part of the MD step is 8%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+76:  Average load imbalance: 7.2%.
+76:  The balanceable part of the MD step is 9%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 76: 
 76: 
 76: NOTE: 9 % of the run time was spent communicating energies,
 76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.068        0.017      397.9
+76:        Time:        0.072        0.018      397.9
 76:                  (ns/day)    (hour/ns)
-76: Performance:      105.846        0.227
+76: Performance:      100.160        0.240
 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (39 ms)
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (40 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto
 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 76: Can not increase nstlist because an NVE ensemble is used
@@ -175307,17 +175478,20 @@
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 11.7%.
-76:  The balanceable part of the MD step is 7%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+76:  Average load imbalance: 5.3%.
+76:  The balanceable part of the MD step is 9%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+76: 
 76: 
+76: NOTE: 5 % of the run time was spent communicating energies,
+76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.067        0.017      398.5
+76:        Time:        0.065        0.016      397.8
 76:                  (ns/day)    (hour/ns)
-76: Performance:      108.562        0.221
+76: Performance:      110.862        0.216
 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as double precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (30 ms)
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (31 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 76: Test is being skipped because:
@@ -175363,11 +175537,11 @@
 76: 0 steps,      0.0 ps.
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.011        0.003      386.2
+76:        Time:        0.010        0.003      380.6
 76:                  (ns/day)    (hour/ns)
-76: Performance:       30.358        0.791
+76: Performance:       31.928        0.752
 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file
-76: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (24 ms)
+76: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (32 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 76: Test is being skipped because:
@@ -175405,9 +175579,9 @@
 76: Writing final coordinates.
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.089        0.022      398.4
+76:        Time:        0.090        0.022      398.2
 76:                  (ns/day)    (hour/ns)
-76: Performance:       81.142        0.296
+76: Performance:       80.692        0.297
 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as double precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (33 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto
@@ -175427,11 +175601,11 @@
 76: Writing final coordinates.
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.085        0.021      398.2
+76:        Time:        0.085        0.021      398.3
 76:                  (ns/day)    (hour/ns)
-76: Performance:       85.198        0.282
+76: Performance:       85.223        0.282
 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as double precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (29 ms)
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (30 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu
 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 76: Test is being skipped because:
@@ -175474,9 +175648,9 @@
 76: 0 steps,      0.0 ps.
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.018        0.005      371.6
+76:        Time:        0.018        0.005      369.5
 76:                  (ns/day)    (hour/ns)
-76: Performance:       17.652        1.360
+76: Performance:       17.276        1.389
 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as double precision energy file
 76: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (31 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu
@@ -175516,17 +175690,17 @@
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 12.7%.
-76:  The balanceable part of the MD step is 6%, load imbalance is computed from this.
+76:  Average load imbalance: 10.9%.
+76:  The balanceable part of the MD step is 7%, load imbalance is computed from this.
 76:  Part of the total run time spent waiting due to load imbalance: 0.8%.
 76: 
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.062        0.015      398.7
+76:        Time:        0.056        0.014      397.8
 76:                  (ns/day)    (hour/ns)
-76: Performance:      117.417        0.204
+76: Performance:      129.472        0.185
 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as double precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (26 ms)
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (25 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 76: Test is being skipped because:
@@ -175547,10 +175721,10 @@
 76:     Non-GPU build of GROMACS.
 76: 
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms)
-76: [----------] 19 tests from ReproducesEnergies/PmeTest (216 ms total)
+76: [----------] 19 tests from ReproducesEnergies/PmeTest (226 ms total)
 76: 
 76: [----------] Global test environment tear-down
-76: [==========] 19 tests from 1 test suite ran. (243 ms total)
+76: [==========] 19 tests from 1 test suite ran. (254 ms total)
 76: [  PASSED  ] 7 tests.
 76: [  SKIPPED ] 12 tests, listed below:
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
@@ -175565,7 +175739,7 @@
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu
-76/87 Test #76: MdrunMpi2RankPmeTests .....................   Passed    0.27 sec
+76/87 Test #76: MdrunMpi2RankPmeTests .....................   Passed    0.28 sec
 test 77
       Start 77: MdrunCoordinationBasicTests1Rank
 
@@ -175622,7 +175796,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.002        0.002       98.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:      863.554        0.028
+77: Performance:      614.768        0.039
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -175669,7 +175843,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       96.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2238.588        0.011
+77: Performance:     1529.442        0.016
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -175729,9 +175903,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.9
+77:        Time:        0.001        0.001       95.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2489.129        0.010
+77: Performance:     1886.859        0.013
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -175789,7 +175963,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       95.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2369.459        0.010
+77: Performance:     1936.685        0.012
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 77: 
@@ -175845,9 +176019,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.0
+77:        Time:        0.001        0.001       95.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1460.549        0.016
+77: Performance:     2012.608        0.012
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 77: 
@@ -175903,18 +176077,18 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.6
+77:        Time:        0.001        0.001       96.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2540.451        0.009
+77: Performance:     1638.020        0.015
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
-77: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (28 ms)
-77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (28 ms total)
+77: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (39 ms)
+77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (39 ms total)
 77: 
 77: [----------] Global test environment tear-down
-77: [==========] 1 test from 1 test suite ran. (35 ms total)
+77: [==========] 1 test from 1 test suite ran. (51 ms total)
 77: [  PASSED  ] 1 test.
-77/87 Test #77: MdrunCoordinationBasicTests1Rank ..........   Passed    0.05 sec
+77/87 Test #77: MdrunCoordinationBasicTests1Rank ..........   Passed    0.07 sec
 test 78
       Start 78: MdrunCoordinationBasicTests2Ranks
 
@@ -175974,18 +176148,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 0.7%.
-78:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+78:  Average load imbalance: 1.6%.
+78:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 1.0%.
 78: 
 78: 
-78: NOTE: 35 % of the run time was spent communicating energies,
+78: NOTE: 34 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.007        0.003      195.6
+78:        Time:        0.008        0.004      195.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:      421.684        0.057
+78: Performance:      361.771        0.066
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -176035,18 +176209,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 0.7%.
-78:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+78:  Average load imbalance: 1.2%.
+78:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 78: 
 78: 
-78: NOTE: 25 % of the run time was spent communicating energies,
+78: NOTE: 22 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      191.4
+78:        Time:        0.004        0.002      192.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:      864.948        0.028
+78: Performance:      651.363        0.037
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -176110,19 +176284,24 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 0.3%.
-78:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.1%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 10.2%.
+78:  The balanceable part of the MD step is 26%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 2.6%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+78: 
 78: 
+78: NOTE: 27 % of the run time was spent in domain decomposition,
+78:       2 % of the run time was spent in pair search,
+78:       you might want to increase nstlist (this has no effect on accuracy)
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 18 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      190.0
+78:        Time:        0.005        0.003      193.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:      995.330        0.024
+78: Performance:      573.425        0.042
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -176184,17 +176363,17 @@
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
 78:  Average load imbalance: 0.4%.
-78:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+78:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
 78:  Part of the total run time spent waiting due to load imbalance: 0.2%.
 78: 
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 32 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      190.1
+78:        Time:        0.004        0.002      192.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:      987.116        0.024
+78: Performance:      785.489        0.031
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 78: 
@@ -176255,18 +176434,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.2%.
-78:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+78:  Average load imbalance: 1.9%.
+78:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 1.0%.
 78: 
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 30 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      192.5
+78:        Time:        0.003        0.001      190.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:      798.159        0.030
+78: Performance:     1054.084        0.023
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 78: 
@@ -176327,29 +176506,25 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 3.7%.
-78:  The balanceable part of the MD step is 36%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.3%.
-78: 
+78:  Average load imbalance: 3.0%.
+78:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 1.5%.
 78: 
-78: NOTE: 22 % of the run time was spent in domain decomposition,
-78:       3 % of the run time was spent in pair search,
-78:       you might want to increase nstlist (this has no effect on accuracy)
 78: 
-78: NOTE: 24 % of the run time was spent communicating energies,
+78: NOTE: 30 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      192.3
+78:        Time:        0.002        0.001      186.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:      921.900        0.026
+78: Performance:     1106.925        0.022
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
-78: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (62 ms)
-78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (62 ms total)
+78: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (68 ms)
+78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (68 ms total)
 78: 
 78: [----------] Global test environment tear-down
-78: [==========] 1 test from 1 test suite ran. (77 ms total)
+78: [==========] 1 test from 1 test suite ran. (83 ms total)
 78: [  PASSED  ] 1 test.
 78/87 Test #78: MdrunCoordinationBasicTests2Ranks .........   Passed    0.10 sec
 test 79
@@ -176406,9 +176581,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.003        0.003       98.2
+79:        Time:        0.004        0.004       98.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:      438.476        0.055
+79: Performance:      403.603        0.059
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -176453,9 +176628,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       95.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1234.835        0.019
+79: Performance:     1242.807        0.019
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -176510,9 +176685,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       95.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1660.985        0.014
+79: Performance:     1328.573        0.018
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -176568,9 +176743,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.6
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1678.636        0.014
+79: Performance:     1675.440        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 79: 
@@ -176628,7 +176803,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1843.385        0.013
+79: Performance:     1785.679        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 79: 
@@ -176684,12 +176859,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.6
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1830.242        0.013
+79: Performance:     1811.939        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (49 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (50 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -176743,9 +176918,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.4
+79:        Time:        0.001        0.001       96.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1487.707        0.016
+79: Performance:     1417.206        0.017
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -176798,9 +176973,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.0
+79:        Time:        0.001        0.001       95.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1612.721        0.015
+79: Performance:     1659.196        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -176855,9 +177030,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2216.838        0.011
+79: Performance:     2183.059        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -176913,9 +177088,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       94.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2216.838        0.011
+79: Performance:     2077.772        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 79: 
@@ -176971,9 +177146,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       93.0
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2238.588        0.011
+79: Performance:     2040.607        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 79: 
@@ -177029,12 +177204,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2161.612        0.011
+79: Performance:     1667.278        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (31 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (32 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -177080,9 +177255,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.4
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1286.405        0.019
+79: Performance:     1734.401        0.014
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -177129,7 +177304,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2160.096        0.011
+79: Performance:     1998.895        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -177176,9 +177351,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2565.845        0.009
+79: Performance:     2478.115        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -177226,9 +177401,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2401.791        0.010
+79: Performance:     2307.338        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 79: 
@@ -177276,9 +177451,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2528.979        0.009
+79: Performance:     2306.475        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 79: 
@@ -177326,12 +177501,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2603.801        0.009
+79: Performance:     2329.147        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (26 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (27 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -177377,9 +177552,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.9
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1637.150        0.015
+79: Performance:     1781.548        0.013
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -177424,9 +177599,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.1
+79:        Time:        0.001        0.001       95.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2284.239        0.011
+79: Performance:     2050.797        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -177475,7 +177650,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2607.107        0.009
+79: Performance:     2563.709        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -177523,9 +177698,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2450.515        0.010
+79: Performance:     2443.710        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 79: 
@@ -177573,9 +177748,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2336.213        0.010
+79: Performance:     2385.054        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 79: 
@@ -177623,12 +177798,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.5
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1651.634        0.015
+79: Performance:     2440.806        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (24 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (25 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -177670,9 +177845,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.4
+79:        Time:        0.001        0.001       96.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1995.011        0.012
+79: Performance:     1953.883        0.012
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -177713,9 +177888,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2340.651        0.010
+79: Performance:     2248.392        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -177766,9 +177941,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2663.465        0.009
+79: Performance:     2665.770        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -177820,9 +177995,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.6
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2466.210        0.010
+79: Performance:     2510.429        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 79: 
@@ -177874,9 +178049,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2618.187        0.009
+79: Performance:     2523.799        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 79: 
@@ -177928,12 +178103,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2543.598        0.009
+79: Performance:     2477.119        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (24 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (25 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -177983,9 +178158,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.3
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2008.016        0.012
+79: Performance:     1858.399        0.013
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -178034,9 +178209,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       95.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2316.884        0.010
+79: Performance:     2185.383        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -178087,9 +178262,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2686.696        0.009
+79: Performance:     2558.386        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -178141,9 +178316,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2506.344        0.010
+79: Performance:     2351.372        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 79: 
@@ -178197,7 +178372,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2540.451        0.009
+79: Performance:     2273.282        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 79: 
@@ -178249,9 +178424,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       94.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2522.766        0.010
+79: Performance:     2345.106        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (25 ms)
@@ -178296,9 +178471,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1888.015        0.013
+79: Performance:     1706.063        0.014
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -178341,7 +178516,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2267.425        0.011
+79: Performance:     2054.216        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -178386,7 +178561,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2719.909        0.009
+79: Performance:     2500.241        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -178432,7 +178607,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2510.429        0.010
+79: Performance:     2380.446        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 79: 
@@ -178476,9 +178651,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2570.127        0.009
+79: Performance:     2348.682        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 79: 
@@ -178522,9 +178697,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       93.3
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2334.442        0.010
+79: Performance:     2424.476        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (25 ms)
@@ -178569,9 +178744,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.6
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1825.902        0.013
+79: Performance:     1835.695        0.013
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -178612,9 +178787,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1813.006        0.013
+79: Performance:     2169.223        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -178657,9 +178832,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2614.853        0.009
+79: Performance:     2524.833        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -178705,7 +178880,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2421.617        0.010
+79: Performance:     2372.196        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 79: 
@@ -178749,9 +178924,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2376.772        0.010
+79: Performance:     2317.755        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 79: 
@@ -178797,7 +178972,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2550.970        0.009
+79: Performance:     2380.446        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (25 ms)
@@ -178847,9 +179022,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.4
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2090.463        0.011
+79: Performance:     1554.136        0.015
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -178895,9 +179070,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.0
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2405.542        0.010
+79: Performance:     2090.463        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -178953,9 +179128,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       95.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2800.270        0.009
+79: Performance:     2564.777        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -179012,9 +179187,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2692.567        0.009
+79: Performance:     2450.515        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 79: 
@@ -179071,9 +179246,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2596.120        0.009
+79: Performance:     2430.214        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 79: 
@@ -179130,12 +179305,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.6
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2627.119        0.009
+79: Performance:     2415.919        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (24 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (25 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -179190,9 +179365,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.6
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2033.199        0.012
+79: Performance:     1857.839        0.013
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -179246,9 +179421,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2337.986        0.010
+79: Performance:     2133.170        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -179304,9 +179479,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       94.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2729.550        0.009
+79: Performance:     2553.085        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -179363,9 +179538,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       94.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2589.573        0.009
+79: Performance:     2385.054        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 79: 
@@ -179422,9 +179597,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       94.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2565.845        0.009
+79: Performance:     2401.791        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 79: 
@@ -179481,12 +179656,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2533.139        0.009
+79: Performance:     2330.028        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (26 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -179533,9 +179708,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.5
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1990.499        0.012
+79: Performance:     1788.790        0.013
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -179581,9 +179756,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2395.254        0.010
+79: Performance:     1691.541        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -179631,9 +179806,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.0
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2634.984        0.009
+79: Performance:     2485.112        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -179682,9 +179857,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       94.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2411.191        0.010
+79: Performance:     2361.285        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 79: 
@@ -179733,9 +179908,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.1
+79:        Time:        0.001        0.001       94.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1930.615        0.012
+79: Performance:     2361.285        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 79: 
@@ -179784,12 +179959,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       94.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2444.680        0.010
+79: Performance:     2399.920        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (26 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -179836,9 +180011,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.3
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1933.039        0.012
+79: Performance:     1869.112        0.013
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -179884,9 +180059,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.6
+79:        Time:        0.001        0.001       95.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2279.169        0.011
+79: Performance:     2174.583        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -179934,9 +180109,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2723.516        0.009
+79: Performance:     2559.449        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -179985,9 +180160,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.9
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2559.449        0.009
+79: Performance:     2323.875        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 79: 
@@ -180036,9 +180211,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       94.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2558.386        0.009
+79: Performance:     2322.999        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 79: 
@@ -180087,12 +180262,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       94.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2519.670        0.010
+79: Performance:     2338.874        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (26 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -180136,7 +180311,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2027.178        0.012
+79: Performance:     1706.536        0.014
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -180177,9 +180352,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.6
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2321.249        0.010
+79: Performance:     2047.389        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -180230,9 +180405,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.3
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2781.306        0.009
+79: Performance:     2549.915        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -180284,9 +180459,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2508.385        0.010
+79: Performance:     2330.028        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 79: 
@@ -180338,9 +180513,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2515.555        0.010
+79: Performance:     2417.815        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 79: 
@@ -180392,12 +180567,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.4
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2612.635        0.009
+79: Performance:     2402.728        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (26 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
@@ -180449,7 +180624,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1992.430        0.012
+79: Performance:     1815.677        0.013
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -180500,7 +180675,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2259.939        0.011
+79: Performance:     2126.543        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -180551,9 +180726,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       95.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2638.370        0.009
+79: Performance:     2516.582        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -180605,9 +180780,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.0
+79:        Time:        0.001        0.001       95.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2459.319        0.010
+79: Performance:     2286.783        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
 79: 
@@ -180659,9 +180834,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       95.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2454.420        0.010
+79: Performance:     2288.482        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
 79: 
@@ -180713,12 +180888,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.0
+79:        Time:        0.001        0.001       95.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2486.115        0.010
+79: Performance:     2197.073        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (26 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
@@ -180762,7 +180937,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1893.819        0.013
+79: Performance:     1689.222        0.014
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -180803,9 +180978,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.0
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1625.486        0.015
+79: Performance:     2015.242        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -180848,9 +181023,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       95.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2534.181        0.009
+79: Performance:     2419.715        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -180894,9 +181069,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       95.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2387.827        0.010
+79: Performance:     2303.026        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
 79: 
@@ -180940,9 +181115,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2401.791        0.010
+79: Performance:     2259.939        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
 79: 
@@ -180986,12 +181161,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.0
+79:        Time:        0.001        0.001       95.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2452.466        0.010
+79: Performance:     2269.095        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (26 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
@@ -181033,9 +181208,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.0
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1957.608        0.012
+79: Performance:     1793.999        0.013
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -181076,9 +181251,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.5
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2343.322        0.010
+79: Performance:     2066.620        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -181123,7 +181298,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2480.110        0.010
+79: Performance:     2472.148        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -181167,9 +181342,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2377.690        0.010
+79: Performance:     1846.701        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
 79: 
@@ -181215,7 +181390,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2457.357        0.010
+79: Performance:     2099.010        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
 79: 
@@ -181259,12 +181434,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2446.622        0.010
+79: Performance:     2220.834        0.011
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (26 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -181310,9 +181485,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.6
+79:        Time:        0.001        0.001       97.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1562.413        0.015
+79: Performance:     1436.371        0.017
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -181359,7 +181534,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1826.985        0.013
+79: Performance:     1686.448        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -181414,9 +181589,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2031.858        0.012
+79: Performance:     1917.993        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -181472,9 +181647,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.2
+79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1846.147        0.013
+79: Performance:     1816.213        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
 79: 
@@ -181530,9 +181705,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.5
+79:        Time:        0.001        0.001       97.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1828.612        0.013
+79: Performance:     1814.608        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
 79: 
@@ -181588,12 +181763,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.7
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1457.094        0.016
+79: Performance:     1794.522        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (26 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -181647,9 +181822,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.8
+79:        Time:        0.001        0.001       97.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1396.643        0.017
+79: Performance:     1387.834        0.017
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -181702,9 +181877,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.3
+79:        Time:        0.001        0.001       97.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1680.009        0.014
+79: Performance:     1228.189        0.020
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -181759,9 +181934,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.3
+79:        Time:        0.001        0.001       97.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1902.005        0.013
+79: Performance:     1798.713        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -181819,7 +181994,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1793.477        0.013
+79: Performance:     1696.199        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
 79: 
@@ -181875,9 +182050,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.3
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1765.719        0.014
+79: Performance:     1648.981        0.015
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
 79: 
@@ -181933,12 +182108,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.4
+79:        Time:        0.001        0.001       97.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1842.834        0.013
+79: Performance:     1762.184        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (26 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (27 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -181984,9 +182159,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.8
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1514.031        0.016
+79: Performance:     1417.858        0.017
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -182031,9 +182206,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.4
+79:        Time:        0.001        0.001       97.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1746.200        0.014
+79: Performance:     1576.809        0.015
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -182080,9 +182255,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.6
+79:        Time:        0.001        0.001       97.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1945.860        0.012
+79: Performance:     1716.043        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -182130,9 +182305,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.7
+79:        Time:        0.001        0.001       97.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1449.893        0.017
+79: Performance:     1641.075        0.015
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
 79: 
@@ -182182,7 +182357,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1738.317        0.014
+79: Performance:     1737.336        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
 79: 
@@ -182230,12 +182405,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.6
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1713.656        0.014
+79: Performance:     1711.752        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (25 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (26 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
@@ -182279,7 +182454,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1493.115        0.016
+79: Performance:     1481.268        0.016
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -182320,9 +182495,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.6
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1781.548        0.013
+79: Performance:     1713.180        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -182373,9 +182548,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1976.450        0.012
+79: Performance:     1915.012        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -182429,7 +182604,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1838.434        0.013
+79: Performance:     1501.485        0.016
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
 79: 
@@ -182481,9 +182656,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.6
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1875.371        0.013
+79: Performance:     1687.834        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
 79: 
@@ -182535,12 +182710,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.9
+79:        Time:        0.001        0.001       96.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1900.245        0.013
+79: Performance:     1750.666        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (26 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (27 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
@@ -182590,9 +182765,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.3
+79:        Time:        0.001        0.001       97.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1513.659        0.016
+79: Performance:     1394.115        0.017
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -182641,9 +182816,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.4
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1716.043        0.014
+79: Performance:     1617.378        0.015
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -182696,7 +182871,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1803.981        0.013
+79: Performance:     1816.213        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -182748,9 +182923,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.0
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1713.656        0.014
+79: Performance:     1704.175        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 79: 
@@ -182802,9 +182977,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.4
+79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1737.336        0.014
+79: Performance:     1665.025        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 79: 
@@ -182856,9 +183031,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       97.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1751.662        0.014
+79: Performance:     1407.492        0.017
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (27 ms)
@@ -182905,7 +183080,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1471.011        0.016
+79: Performance:     1411.685        0.017
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -182946,9 +183121,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.4
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1686.448        0.014
+79: Performance:     1590.652        0.015
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -182991,9 +183166,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1865.151        0.013
+79: Performance:     1785.162        0.013
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -183037,9 +183212,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.3
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1690.613        0.014
+79: Performance:     1670.896        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 79: 
@@ -183083,9 +183258,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1481.981        0.016
+79: Performance:     1726.624        0.014
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 79: 
@@ -183131,7 +183306,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1730.990        0.014
+79: Performance:     1575.197        0.015
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (27 ms)
@@ -183176,9 +183351,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.2
+79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1331.732        0.018
+79: Performance:     1234.341        0.019
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -183219,9 +183394,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1512.544        0.016
+79: Performance:     1418.838        0.017
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -183272,9 +183447,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       96.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1693.401        0.014
+79: Performance:     1624.201        0.015
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -183326,9 +183501,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1609.351        0.015
+79: Performance:     1536.308        0.016
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
 79: 
@@ -183380,9 +183555,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       96.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1371.154        0.018
+79: Performance:     1501.851        0.016
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
 79: 
@@ -183434,12 +183609,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1550.225        0.015
+79: Performance:     1441.075        0.017
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (27 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (28 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
@@ -183487,9 +183662,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.4
+79:        Time:        0.001        0.001       97.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1066.769        0.022
+79: Performance:     1033.830        0.023
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -183536,9 +183711,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.3
+79:        Time:        0.001        0.001       97.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1209.382        0.020
+79: Performance:     1166.337        0.021
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -183595,9 +183770,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.0
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1293.156        0.019
+79: Performance:     1118.278        0.021
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -183657,7 +183832,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1189.304        0.020
+79: Performance:     1184.502        0.020
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
 79: 
@@ -183715,9 +183890,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.9
+79:        Time:        0.001        0.001       97.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1214.628        0.020
+79: Performance:     1243.811        0.019
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
 79: 
@@ -183775,12 +183950,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.2
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1251.390        0.019
+79: Performance:     1219.437        0.020
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (29 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (30 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
@@ -183824,7 +183999,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1278.131        0.019
+79: Performance:     1206.540        0.020
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -183865,9 +184040,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.4
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1488.426        0.016
+79: Performance:     1301.901        0.018
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -183910,9 +184085,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.9
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1539.763        0.016
+79: Performance:     1531.724        0.016
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -183956,9 +184131,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.0
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1450.917        0.017
+79: Performance:     1473.121        0.016
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
 79: 
@@ -184002,9 +184177,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.0
+79:        Time:        0.001        0.001       96.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1509.579        0.016
+79: Performance:     1457.439        0.016
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
 79: 
@@ -184048,18 +184223,18 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.1
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1486.271        0.016
+79: Performance:     1371.154        0.018
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (28 ms)
-79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (679 ms total)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (29 ms)
+79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (698 ms total)
 79: 
 79: [----------] Global test environment tear-down
-79: [==========] 25 tests from 1 test suite ran. (693 ms total)
+79: [==========] 25 tests from 1 test suite ran. (713 ms total)
 79: [  PASSED  ] 25 tests.
-79/87 Test #79: MdrunCoordinationCouplingTests1Rank .......   Passed    0.72 sec
+79/87 Test #79: MdrunCoordinationCouplingTests1Rank .......   Passed    0.73 sec
 test 80
       Start 80: MdrunCoordinationCouplingTests2Ranks
 
@@ -184119,18 +184294,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.2%.
-80:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+80:  Average load imbalance: 1.7%.
+80:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.0%.
 80: 
 80: 
 80: NOTE: 35 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.008        0.004      195.5
+80:        Time:        0.009        0.004      195.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:      374.732        0.064
+80: Performance:      334.669        0.072
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -184180,18 +184355,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.2%.
-80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+80:  Average load imbalance: 1.4%.
+80:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 0.8%.
 80: 
 80: 
-80: NOTE: 26 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      190.8
+80:        Time:        0.004        0.002      190.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:      760.567        0.032
+80: Performance:      653.124        0.037
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -184251,18 +184426,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.4%.
-80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.1%.
+80:  Average load imbalance: 4.4%.
+80:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.9%.
 80: 
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 26 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      188.7
+80:        Time:        0.003        0.002      188.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      973.930        0.025
+80: Performance:      846.003        0.028
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -184323,18 +184498,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.8%.
-80:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+80:  Average load imbalance: 0.9%.
+80:  The balanceable part of the MD step is 25%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 0.2%.
 80: 
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      188.8
+80:        Time:        0.004        0.002      190.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      985.616        0.024
+80: Performance:      765.672        0.031
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 80: 
@@ -184395,18 +184570,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.5%.
-80:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+80:  Average load imbalance: 1.1%.
+80:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 80: 
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 33 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      189.2
+80:        Time:        0.004        0.002      191.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1067.324        0.022
+80: Performance:      791.850        0.030
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 80: 
@@ -184467,21 +184642,21 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.5%.
-80:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+80:  Average load imbalance: 4.6%.
+80:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.9%.
 80: 
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      188.9
+80:        Time:        0.002        0.001      188.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1096.484        0.022
+80: Performance:     1129.659        0.021
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (67 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (72 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -184540,18 +184715,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.2%.
-80:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.1%.
+80:  Average load imbalance: 2.3%.
+80:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.3%.
 80: 
 80: 
 80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.4
+80:        Time:        0.003        0.002      191.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:      748.417        0.032
+80: Performance:      857.663        0.028
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -184609,18 +184784,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.0%.
-80:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.1%.
+80:  Average load imbalance: 2.8%.
+80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.5%.
 80: 
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      193.7
+80:        Time:        0.003        0.001      190.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:      692.707        0.035
+80: Performance:     1031.752        0.023
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -184680,19 +184855,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 4.8%.
-80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.4%.
+80:  Average load imbalance: 4.4%.
+80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.1%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 26 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.4
+80:        Time:        0.002        0.001      189.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1186.784        0.020
+80: Performance:     1142.649        0.021
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -184752,20 +184927,19 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 5.4%.
-80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.6%.
-80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+80:  DLB was off during the run due to low measured imbalance.
+80:  Average load imbalance: 3.7%.
+80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.7%.
 80: 
 80: 
 80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.5
+80:        Time:        0.002        0.001      188.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1211.047        0.020
+80: Performance:     1125.634        0.021
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 80: 
@@ -184826,19 +185000,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 7.1%.
-80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 3.4%.
+80:  Average load imbalance: 5.2%.
+80:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.3%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.3
+80:        Time:        0.003        0.001      189.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1238.933        0.019
+80: Performance:     1101.384        0.022
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 80: 
@@ -184899,22 +185073,22 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.0%.
-80:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 3.5%.
+80:  Average load imbalance: 6.7%.
+80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.1%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      193.2
+80:        Time:        0.002        0.001      189.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      948.148        0.025
+80: Performance:     1195.883        0.020
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (50 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (48 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -184964,20 +185138,19 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 3.8%.
-80:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.2%.
-80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+80:  DLB was off during the run due to low measured imbalance.
+80:  Average load imbalance: 2.9%.
+80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.6%.
 80: 
 80: 
-80: NOTE: 22 % of the run time was spent communicating energies,
+80: NOTE: 23 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      193.8
+80:        Time:        0.003        0.002      190.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      944.514        0.025
+80: Performance:      965.610        0.025
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -185027,19 +185200,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 6.8%.
-80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 3.5%.
+80:  Average load imbalance: 4.5%.
+80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.1%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 26 % of the run time was spent communicating energies,
+80: NOTE: 34 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.3
+80:        Time:        0.003        0.001      191.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1274.298        0.019
+80: Performance:      987.512        0.024
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -185091,19 +185264,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.5%.
-80:  The balanceable part of the MD step is 33%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.8%.
+80:  Average load imbalance: 7.7%.
+80:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.2%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 21 % of the run time was spent communicating energies,
+80: NOTE: 16 % of the run time was spent in domain decomposition,
+80:       4 % of the run time was spent in pair search,
+80:       you might want to increase nstlist (this has no effect on accuracy)
+80: 
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.5
+80:        Time:        0.003        0.001      192.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1058.703        0.023
+80: Performance:      995.008        0.024
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -185156,9 +185333,9 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 9.6%.
-80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.6%.
+80:  Average load imbalance: 9.4%.
+80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.2%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
@@ -185166,9 +185343,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.5
+80:        Time:        0.002        0.001      189.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1407.492        0.017
+80: Performance:     1295.740        0.019
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 80: 
@@ -185221,19 +185398,24 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 9.5%.
-80:  The balanceable part of the MD step is 30%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.8%.
+80:  Average load imbalance: 12.9%.
+80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 5.7%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
+80: NOTE: 5.7 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 22 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.1
+80:        Time:        0.002        0.001      191.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1066.862        0.022
+80: Performance:     1271.274        0.019
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 80: 
@@ -185286,27 +185468,22 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 10.6%.
-80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 5.1%.
+80:  Average load imbalance: 12.0%.
+80:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.9%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
-80: NOTE: 5.1 % of the available CPU time was lost due to load imbalance
-80:       in the domain decomposition.
-80:       You can consider manually changing the decomposition (option -dd);
-80:       e.g. by using fewer domains along the box dimension in which there is
-80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.9
+80:        Time:        0.002        0.001      190.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1469.958        0.016
+80: Performance:     1162.157        0.021
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (38 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (40 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -185357,19 +185534,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 5.9%.
-80:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.3%.
+80:  Average load imbalance: 5.2%.
+80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.7%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 35 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      194.8
+80:        Time:        0.003        0.001      191.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      923.212        0.026
+80: Performance:     1087.579        0.022
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -185419,19 +185596,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.9%.
+80:  Average load imbalance: 8.2%.
 80:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.5%.
+80:  Part of the total run time spent waiting due to load imbalance: 4.1%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 25 % of the run time was spent communicating energies,
+80: NOTE: 26 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.4
+80:        Time:        0.002        0.001      190.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1328.860        0.018
+80: Performance:     1262.675        0.019
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -185483,24 +185660,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 14.9%.
+80:  Average load imbalance: 10.2%.
 80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 7.0%.
+80:  Part of the total run time spent waiting due to load imbalance: 4.8%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
-80: NOTE: 7.0 % of the available CPU time was lost due to load imbalance
-80:       in the domain decomposition.
-80:       You can consider manually changing the decomposition (option -dd);
-80:       e.g. by using fewer domains along the box dimension in which there is
-80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 25 % of the run time was spent communicating energies,
+80: NOTE: 26 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.3
+80:        Time:        0.002        0.001      188.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1407.653        0.017
+80: Performance:     1407.814        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -185553,9 +185725,9 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 10.5%.
-80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 5.0%.
+80:  Average load imbalance: 10.2%.
+80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.7%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
@@ -185563,9 +185735,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.6
+80:        Time:        0.002        0.001      189.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1437.544        0.017
+80: Performance:     1345.989        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 80: 
@@ -185618,24 +185790,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 10.6%.
-80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 5.1%.
+80:  Average load imbalance: 10.9%.
+80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 5.0%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
-80: NOTE: 5.1 % of the available CPU time was lost due to load imbalance
-80:       in the domain decomposition.
-80:       You can consider manually changing the decomposition (option -dd);
-80:       e.g. by using fewer domains along the box dimension in which there is
-80:       considerable inhomogeneity in the simulated system.
 80: 
 80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.4
+80:        Time:        0.002        0.001      189.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1446.828        0.017
+80: Performance:     1340.863        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 80: 
@@ -185687,22 +185854,23 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.2%.
-80:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 9.9%.
+80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.6%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 32 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      184.6
+80:        Time:        0.002        0.001      190.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1797.926        0.013
+80: Performance:     1336.644        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (33 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (35 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -185746,13 +185914,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 26 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      193.6
+80:        Time:        0.002        0.001      193.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1315.102        0.018
+80: Performance:     1191.489        0.020
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -185795,13 +185963,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.7
+80:        Time:        0.002        0.001      190.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1455.373        0.016
+80: Performance:     1411.685        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -185854,13 +186022,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 26 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.6
+80:        Time:        0.002        0.001      190.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1627.849        0.015
+80: Performance:     1490.586        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -185914,13 +186082,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.0
+80:        Time:        0.002        0.001      189.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1658.526        0.014
+80: Performance:     1505.705        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 80: 
@@ -185974,13 +186142,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.5
+80:        Time:        0.002        0.001      190.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1564.794        0.015
+80: Performance:     1266.309        0.019
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 80: 
@@ -186038,12 +186206,12 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.4
+80:        Time:        0.002        0.001      188.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1613.354        0.015
+80: Performance:     1568.579        0.015
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (33 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (35 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -186095,13 +186263,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.8
+80:        Time:        0.002        0.001      191.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1148.829        0.021
+80: Performance:     1210.214        0.020
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -186156,9 +186324,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.4
+80:        Time:        0.002        0.001      189.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1404.764        0.017
+80: Performance:     1356.511        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -186215,9 +186383,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.5
+80:        Time:        0.002        0.001      186.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1601.818        0.015
+80: Performance:     1437.711        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -186275,9 +186443,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.3
+80:        Time:        0.002        0.001      189.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1441.075        0.017
+80: Performance:     1418.348        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 80: 
@@ -186335,9 +186503,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.1
+80:        Time:        0.002        0.001      185.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1553.156        0.015
+80: Performance:     1410.231        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 80: 
@@ -186395,12 +186563,12 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      186.0
+80:        Time:        0.002        0.001      188.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1180.417        0.020
+80: Performance:     1474.179        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (34 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (35 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -186444,13 +186612,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 25 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.6
+80:        Time:        0.003        0.001      192.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1260.866        0.019
+80: Performance:      989.972        0.024
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -186493,13 +186661,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 26 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.2
+80:        Time:        0.002        0.001      189.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1352.045        0.018
+80: Performance:     1344.227        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -186548,9 +186716,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.4
+80:        Time:        0.002        0.001      189.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1543.622        0.016
+80: Performance:     1376.823        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -186596,13 +186764,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.5
+80:        Time:        0.002        0.001      188.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1487.527        0.016
+80: Performance:     1474.708        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 80: 
@@ -186648,13 +186816,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.8
+80:        Time:        0.002        0.001      185.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1551.005        0.015
+80: Performance:     1369.021        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 80: 
@@ -186700,16 +186868,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.1
+80:        Time:        0.002        0.001      189.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1549.055        0.015
+80: Performance:     1456.061        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (34 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (36 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -186757,9 +186925,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.9
+80:        Time:        0.005        0.002      191.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1232.735        0.019
+80: Performance:      600.975        0.040
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -186802,13 +186970,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 26 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.1
+80:        Time:        0.004        0.002      190.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1493.115        0.016
+80: Performance:      787.649        0.030
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -186853,13 +187021,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      178.1
+80:        Time:        0.003        0.002      188.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1460.375        0.016
+80: Performance:      875.893        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -186905,13 +187073,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 35 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.5
+80:        Time:        0.004        0.002      190.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1563.404        0.015
+80: Performance:      735.769        0.033
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 80: 
@@ -186957,13 +187125,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 34 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.1
+80:        Time:        0.003        0.002      189.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1496.743        0.016
+80: Performance:      918.532        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 80: 
@@ -187009,16 +187177,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 34 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.4
+80:        Time:        0.002        0.001      188.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1537.266        0.016
+80: Performance:     1152.482        0.021
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (33 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (68 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -187071,9 +187239,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      193.3
+80:        Time:        0.003        0.002      191.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1345.548        0.018
+80: Performance:      841.956        0.029
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -187121,13 +187289,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.6
+80:        Time:        0.003        0.002      190.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1421.293        0.017
+80: Performance:      947.638        0.025
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -187185,17 +187353,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 12 % of the run time was spent in domain decomposition,
-80:       2 % of the run time was spent in pair search,
-80:       you might want to increase nstlist (this has no effect on accuracy)
-80: 
-80: NOTE: 24 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.6
+80:        Time:        0.002        0.001      189.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1548.471        0.015
+80: Performance:     1193.567        0.020
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -187254,13 +187418,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.5
+80:        Time:        0.002        0.001      189.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1687.834        0.014
+80: Performance:     1259.706        0.019
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 80: 
@@ -187319,13 +187483,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.1
+80:        Time:        0.002        0.001      189.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1631.729        0.015
+80: Performance:     1330.869        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 80: 
@@ -187384,16 +187548,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.0
+80:        Time:        0.002        0.001      190.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1706.772        0.014
+80: Performance:     1331.732        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (32 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (52 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -187450,13 +187614,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 26 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.7
+80:        Time:        0.003        0.001      192.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1269.964        0.019
+80: Performance:     1028.995        0.023
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -187512,13 +187676,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.1
+80:        Time:        0.002        0.001      190.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1439.559        0.017
+80: Performance:     1180.643        0.020
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -187576,13 +187740,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.5
+80:        Time:        0.002        0.001      190.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1384.092        0.017
+80: Performance:     1282.121        0.019
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -187641,13 +187805,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.3
+80:        Time:        0.003        0.001      192.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1415.252        0.017
+80: Performance:      995.973        0.024
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 80: 
@@ -187706,13 +187870,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.8
+80:        Time:        0.002        0.001      190.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1550.420        0.015
+80: Performance:     1346.284        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 80: 
@@ -187771,16 +187935,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.2
+80:        Time:        0.002        0.001      190.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1395.694        0.017
+80: Performance:     1381.609        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (33 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (43 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -187835,7 +187999,7 @@
 80:                Core t (s)   Wall t (s)        (%)
 80:        Time:        0.002        0.001      192.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1246.705        0.019
+80: Performance:     1145.731        0.021
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -187883,13 +188047,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 33 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.6
+80:        Time:        0.003        0.002      193.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1360.105        0.018
+80: Performance:      908.508        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -187943,9 +188107,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.7
+80:        Time:        0.002        0.001      190.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1567.182        0.015
+80: Performance:     1438.215        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -188000,9 +188164,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.9
+80:        Time:        0.002        0.001      190.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1584.311        0.015
+80: Performance:     1454.171        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 80: 
@@ -188053,13 +188217,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.8
+80:        Time:        0.002        0.001      191.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1442.087        0.017
+80: Performance:     1464.890        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 80: 
@@ -188114,12 +188278,12 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.2
+80:        Time:        0.002        0.001      191.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1568.180        0.015
+80: Performance:     1537.074        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (33 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (39 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -188168,13 +188332,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 24 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      193.3
+80:        Time:        0.003        0.001      192.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1213.910        0.020
+80: Performance:     1100.008        0.022
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -188228,7 +188392,7 @@
 80:                Core t (s)   Wall t (s)        (%)
 80:        Time:        0.002        0.001      192.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1450.746        0.017
+80: Performance:     1395.220        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -188278,13 +188442,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.6
+80:        Time:        0.001        0.001      188.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1616.317        0.015
+80: Performance:     2057.990        0.012
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -188335,13 +188499,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.0
+80:        Time:        0.002        0.001      190.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1324.005        0.018
+80: Performance:     1502.584        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 80: 
@@ -188392,13 +188556,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.6
+80:        Time:        0.002        0.001      191.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1563.206        0.015
+80: Performance:     1469.958        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 80: 
@@ -188449,16 +188613,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.7
+80:        Time:        0.002        0.001      191.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1608.090        0.015
+80: Performance:     1398.704        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (33 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (34 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -188506,9 +188670,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      194.0
+80:        Time:        0.002        0.001      193.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1302.864        0.018
+80: Performance:     1242.682        0.019
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -188551,13 +188715,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      193.3
+80:        Time:        0.002        0.001      191.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1557.869        0.015
+80: Performance:     1656.074        0.014
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -188610,13 +188774,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 26 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      193.3
+80:        Time:        0.002        0.001      192.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1533.058        0.016
+80: Performance:     1690.845        0.014
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -188670,13 +188834,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 26 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.8
+80:        Time:        0.002        0.001      193.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1721.317        0.014
+80: Performance:     1346.284        0.018
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 80: 
@@ -188734,9 +188898,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.4
+80:        Time:        0.002        0.001      191.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1623.131        0.015
+80: Performance:     1603.486        0.015
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 80: 
@@ -188790,16 +188954,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 25 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.4
+80:        Time:        0.002        0.001      191.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1643.044        0.015
+80: Performance:     1604.948        0.015
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (32 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (34 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
@@ -188851,13 +189015,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 25 % of the run time was spent communicating energies,
+80: NOTE: 26 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      193.7
+80:        Time:        0.002        0.001      192.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1302.176        0.018
+80: Performance:     1392.539        0.017
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -188912,9 +189076,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.4
+80:        Time:        0.002        0.001      192.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1457.094        0.016
+80: Performance:     1431.365        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -188971,9 +189135,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.5
+80:        Time:        0.002        0.001      192.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1612.299        0.015
+80: Performance:     1558.855        0.015
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -189027,13 +189191,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.5
+80:        Time:        0.002        0.001      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1581.870        0.015
+80: Performance:     1432.030        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
 80: 
@@ -189087,13 +189251,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.5
+80:        Time:        0.002        0.001      192.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1524.899        0.016
+80: Performance:     1461.068        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
 80: 
@@ -189151,12 +189315,12 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.8
+80:        Time:        0.002        0.001      191.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1543.815        0.016
+80: Performance:     1514.031        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (33 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (35 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
@@ -189200,13 +189364,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      193.9
+80:        Time:        0.002        0.001      193.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1192.296        0.020
+80: Performance:     1219.557        0.020
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -189249,13 +189413,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 26 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      193.0
+80:        Time:        0.002        0.001      192.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1457.439        0.016
+80: Performance:     1376.823        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -189300,13 +189464,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.4
+80:        Time:        0.002        0.001      192.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1603.069        0.015
+80: Performance:     1532.677        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -189356,9 +189520,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.5
+80:        Time:        0.002        0.001      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1535.733        0.016
+80: Performance:     1497.835        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
 80: 
@@ -189408,9 +189572,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.9
+80:        Time:        0.002        0.001      191.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1585.738        0.015
+80: Performance:     1424.085        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
 80: 
@@ -189460,12 +189624,12 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.9
+80:        Time:        0.002        0.001      192.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1542.848        0.016
+80: Performance:     1478.957        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (33 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (35 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
@@ -189509,13 +189673,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 25 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      193.7
+80:        Time:        0.002        0.001      194.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1270.881        0.019
+80: Performance:     1150.438        0.021
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -189558,13 +189722,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 26 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      193.1
+80:        Time:        0.002        0.001      192.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1489.865        0.016
+80: Performance:     1398.704        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -189613,9 +189777,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.4
+80:        Time:        0.002        0.001      192.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1538.994        0.016
+80: Performance:     1442.255        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -189665,9 +189829,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.1
+80:        Time:        0.002        0.001      192.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1582.277        0.015
+80: Performance:     1430.036        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
 80: 
@@ -189717,9 +189881,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.7
+80:        Time:        0.002        0.001      192.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1486.630        0.016
+80: Performance:     1405.085        0.017
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
 80: 
@@ -189765,16 +189929,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.1
+80:        Time:        0.002        0.001      192.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1504.235        0.016
+80: Performance:     1494.564        0.016
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (33 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (35 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -189825,19 +189989,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 5.5%.
-80:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 3.1%.
+80:  Average load imbalance: 4.9%.
+80:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.5%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      193.0
+80:        Time:        0.004        0.002      193.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:      896.869        0.027
+80: Performance:      707.951        0.034
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -189887,19 +190051,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 10.4%.
-80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.9%.
+80:  Average load imbalance: 7.2%.
+80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.0%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 13 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      193.0
+80:        Time:        0.003        0.002      192.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:      875.333        0.027
+80: Performance:      955.279        0.025
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -189959,24 +190123,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 11.8%.
-80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 5.8%.
+80:  Average load imbalance: 10.9%.
+80:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.3%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
-80: NOTE: 5.8 % of the available CPU time was lost due to load imbalance
-80:       in the domain decomposition.
-80:       You can consider manually changing the decomposition (option -dd);
-80:       e.g. by using fewer domains along the box dimension in which there is
-80:       considerable inhomogeneity in the simulated system.
 80: 
 80: NOTE: 6 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.3
+80:        Time:        0.003        0.002      192.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1148.722        0.021
+80: Performance:      940.477        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -190037,21 +190196,21 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 13.6%.
+80:  Average load imbalance: 13.2%.
 80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 6.1%.
+80:  Part of the total run time spent waiting due to load imbalance: 5.9%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
-80: NOTE: 6.1 % of the available CPU time was lost due to load imbalance
+80: NOTE: 5.9 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
 80:       considerable inhomogeneity in the simulated system.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      191.6
+80:        Time:        0.003        0.001      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1067.416        0.022
+80: Performance:     1044.257        0.023
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
 80: 
@@ -190112,21 +190271,21 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 13.6%.
+80:  Average load imbalance: 13.0%.
 80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 6.2%.
+80:  Part of the total run time spent waiting due to load imbalance: 5.8%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
-80: NOTE: 6.2 % of the available CPU time was lost due to load imbalance
+80: NOTE: 5.8 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
 80:       considerable inhomogeneity in the simulated system.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      191.3
+80:        Time:        0.003        0.001      191.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1087.483        0.022
+80: Performance:     1006.962        0.024
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
 80: 
@@ -190187,24 +190346,24 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 13.5%.
+80:  Average load imbalance: 12.6%.
 80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 6.1%.
+80:  Part of the total run time spent waiting due to load imbalance: 5.7%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
-80: NOTE: 6.1 % of the available CPU time was lost due to load imbalance
+80: NOTE: 5.7 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
 80:       considerable inhomogeneity in the simulated system.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.4
+80:        Time:        0.003        0.001      191.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1132.046        0.021
+80: Performance:     1040.905        0.023
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (34 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (35 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -190263,19 +190422,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 5.4%.
-80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 3.0%.
+80:  Average load imbalance: 4.6%.
+80:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.5%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 8 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      193.4
+80:        Time:        0.004        0.002      192.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:      790.529        0.030
+80: Performance:      792.308        0.030
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -190333,19 +190492,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 7.0%.
+80:  Average load imbalance: 6.8%.
 80:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 3.9%.
+80:  Part of the total run time spent waiting due to load imbalance: 3.8%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 11 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.6
+80:        Time:        0.003        0.002      191.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:      959.968        0.025
+80: Performance:      924.667        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -190405,19 +190564,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.8%.
-80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.2%.
+80:  Average load imbalance: 8.6%.
+80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.5%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 13 % of the run time was spent communicating energies,
+80: NOTE: 12 % of the run time was spent in domain decomposition,
+80:       3 % of the run time was spent in pair search,
+80:       you might want to increase nstlist (this has no effect on accuracy)
+80: 
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.8
+80:        Time:        0.003        0.002      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:      912.073        0.026
+80: Performance:      881.849        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -190478,19 +190641,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.8%.
-80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.6%.
+80:  Average load imbalance: 8.7%.
+80:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.3%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      192.3
+80:        Time:        0.003        0.002      192.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      991.405        0.024
+80: Performance:      923.005        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
 80: 
@@ -190551,19 +190714,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.7%.
-80:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.5%.
+80:  Average load imbalance: 8.6%.
+80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.3%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 9 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.3
+80:        Time:        0.003        0.002      192.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:      951.517        0.025
+80: Performance:      889.039        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
 80: 
@@ -190624,22 +190787,22 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.9%.
+80:  Average load imbalance: 8.7%.
 80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.7%.
+80:  Part of the total run time spent waiting due to load imbalance: 4.6%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
 80:        Time:        0.003        0.002      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      958.773        0.025
+80: Performance:      956.391        0.025
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (34 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (36 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -190690,9 +190853,9 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 5.6%.
-80:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 3.1%.
+80:  Average load imbalance: 4.2%.
+80:  The balanceable part of the MD step is 60%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.5%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
@@ -190700,9 +190863,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.9
+80:        Time:        0.004        0.002      194.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      847.516        0.028
+80: Performance:      732.097        0.033
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -190752,9 +190915,9 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 7.1%.
-80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 3.9%.
+80:  Average load imbalance: 6.5%.
+80:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.6%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
@@ -190762,9 +190925,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.2
+80:        Time:        0.003        0.002      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:      948.805        0.025
+80: Performance:      910.320        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -190816,9 +190979,9 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.4%.
-80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.5%.
+80:  Average load imbalance: 8.6%.
+80:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.4%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
@@ -190826,9 +190989,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      191.8
+80:        Time:        0.003        0.002      192.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      994.045        0.024
+80: Performance:      955.501        0.025
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -190881,9 +191044,9 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.8%.
+80:  Average load imbalance: 9.0%.
 80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.6%.
+80:  Part of the total run time spent waiting due to load imbalance: 4.7%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
@@ -190891,9 +191054,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.3
+80:        Time:        0.003        0.002      191.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:      961.016        0.025
+80: Performance:      941.339        0.025
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
 80: 
@@ -190946,19 +191109,19 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.9%.
-80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+80:  Average load imbalance: 8.6%.
+80:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
 80:  Part of the total run time spent waiting due to load imbalance: 4.3%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 9 % of the run time was spent communicating energies,
+80: NOTE: 8 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.4
+80:        Time:        0.003        0.002      192.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:      954.021        0.025
+80: Performance:      850.382        0.028
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
 80: 
@@ -191011,22 +191174,22 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was turned on during the run due to measured imbalance.
-80:  Average load imbalance: 8.5%.
+80:  Average load imbalance: 8.8%.
 80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.4%.
+80:  Part of the total run time spent waiting due to load imbalance: 4.6%.
 80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.2
+80:        Time:        0.003        0.002      191.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:      952.473        0.025
+80: Performance:      921.073        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (34 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (36 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
@@ -191070,13 +191233,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 11 % of the run time was spent communicating energies,
+80: NOTE: 13 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.3
+80:        Time:        0.003        0.002      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:      918.806        0.026
+80: Performance:      826.371        0.029
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -191119,13 +191282,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 12 % of the run time was spent communicating energies,
+80: NOTE: 11 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
 80:        Time:        0.003        0.002      190.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:      977.019        0.025
+80: Performance:      960.492        0.025
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -191178,13 +191341,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 8 % of the run time was spent communicating energies,
+80: NOTE: 7 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      190.9
+80:        Time:        0.003        0.001      190.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1044.611        0.023
+80: Performance:     1093.953        0.022
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -191238,13 +191401,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 7 % of the run time was spent communicating energies,
+80: NOTE: 11 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      189.6
+80:        Time:        0.003        0.002      191.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1059.614        0.023
+80: Performance:      947.784        0.025
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
 80: 
@@ -191302,9 +191465,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.7
+80:        Time:        0.003        0.001      191.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1118.684        0.021
+80: Performance:     1006.304        0.024
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
 80: 
@@ -191362,12 +191525,12 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      191.0
+80:        Time:        0.003        0.001      190.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1034.959        0.023
+80: Performance:     1007.868        0.024
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (35 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (37 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
@@ -191419,13 +191582,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 11 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.5
+80:        Time:        0.003        0.002      191.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:      906.436        0.026
+80: Performance:      822.290        0.029
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -191476,13 +191639,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 12 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      190.7
+80:        Time:        0.003        0.002      190.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:      961.241        0.025
+80: Performance:      938.471        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -191535,13 +191698,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 11 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      187.5
+80:        Time:        0.003        0.002      190.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1038.536        0.023
+80: Performance:      935.976        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -191599,9 +191762,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      190.2
+80:        Time:        0.003        0.001      190.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:      999.772        0.024
+80: Performance:      992.044        0.024
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 80: 
@@ -191655,13 +191818,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 9 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      190.5
+80:        Time:        0.003        0.002      191.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:      942.924        0.025
+80: Performance:      893.034        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 80: 
@@ -191715,16 +191878,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 9 % of the run time was spent communicating energies,
+80: NOTE: 12 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      189.9
+80:        Time:        0.003        0.002      190.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1024.887        0.023
+80: Performance:      947.128        0.025
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (36 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (38 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
@@ -191772,9 +191935,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.2
+80:        Time:        0.004        0.002      191.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:      854.037        0.028
+80: Performance:      795.685        0.030
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -191823,7 +191986,7 @@
 80:                Core t (s)   Wall t (s)        (%)
 80:        Time:        0.003        0.002      190.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:      976.632        0.025
+80: Performance:      939.330        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -191872,9 +192035,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      190.9
+80:        Time:        0.003        0.001      190.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1048.166        0.023
+80: Performance:     1022.590        0.023
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -191920,13 +192083,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      191.0
+80:        Time:        0.003        0.002      189.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1021.403        0.023
+80: Performance:      893.487        0.027
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 80: 
@@ -191972,13 +192135,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      190.7
+80:        Time:        0.003        0.002      190.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1025.911        0.023
+80: Performance:      945.166        0.025
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 80: 
@@ -192028,12 +192191,12 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      190.5
+80:        Time:        0.003        0.002      190.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1024.887        0.023
+80: Performance:      925.640        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (36 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (38 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
@@ -192077,13 +192240,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 15 % of the run time was spent communicating energies,
+80: NOTE: 14 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.1
+80:        Time:        0.004        0.002      192.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:      744.663        0.032
+80: Performance:      671.857        0.036
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -192130,9 +192293,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.3
+80:        Time:        0.004        0.002      192.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:      819.065        0.029
+80: Performance:      776.089        0.031
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -192189,9 +192352,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.9
+80:        Time:        0.003        0.002      191.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:      848.742        0.028
+80: Performance:      821.084        0.029
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -192249,9 +192412,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.5
+80:        Time:        0.004        0.002      192.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:      841.554        0.029
+80: Performance:      748.553        0.032
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
 80: 
@@ -192305,13 +192468,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 15 % of the run time was spent communicating energies,
+80: NOTE: 14 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.4
+80:        Time:        0.003        0.002      192.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      822.894        0.029
+80: Performance:      828.092        0.029
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
 80: 
@@ -192371,10 +192534,10 @@
 80:                Core t (s)   Wall t (s)        (%)
 80:        Time:        0.004        0.002      192.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      788.203        0.030
+80: Performance:      773.847        0.031
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (37 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (40 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
@@ -192428,9 +192591,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.005        0.003      193.9
+80:        Time:        0.006        0.003      194.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      559.063        0.043
+80: Performance:      514.842        0.047
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -192479,13 +192642,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 18 % of the run time was spent communicating energies,
+80: NOTE: 5 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.005        0.002      193.5
+80:        Time:        0.003        0.002      189.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:      597.565        0.040
+80: Performance:      923.350        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -192544,13 +192707,10 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 19 % of the run time was spent communicating energies,
-80:       you might want to increase some nst* mdp options
-80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.005        0.002      193.0
+80:        Time:        0.003        0.001      189.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      607.224        0.040
+80: Performance:      986.642        0.024
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -192610,13 +192770,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 20 % of the run time was spent communicating energies,
+80: NOTE: 18 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.005        0.003      194.1
+80:        Time:        0.005        0.002      193.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      557.823        0.043
+80: Performance:      588.517        0.041
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
 80: 
@@ -192676,13 +192836,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 18 % of the run time was spent communicating energies,
+80: NOTE: 17 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.005        0.002      193.1
+80:        Time:        0.005        0.003      192.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:      615.229        0.039
+80: Performance:      532.969        0.045
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
 80: 
@@ -192742,16 +192902,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 18 % of the run time was spent communicating energies,
+80: NOTE: 17 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.005        0.002      193.2
+80:        Time:        0.005        0.002      192.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:      611.747        0.039
+80: Performance:      592.336        0.041
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (42 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (41 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
@@ -192795,13 +192955,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 13 % of the run time was spent communicating energies,
+80: NOTE: 6 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      193.5
+80:        Time:        0.003        0.002      190.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:      678.816        0.035
+80: Performance:      902.122        0.027
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -192844,13 +193004,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 14 % of the run time was spent communicating energies,
+80: NOTE: 13 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.4
+80:        Time:        0.004        0.002      192.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:      773.895        0.031
+80: Performance:      675.763        0.036
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -192899,9 +193059,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.3
+80:        Time:        0.003        0.002      191.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:      829.710        0.029
+80: Performance:      814.301        0.029
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -192947,13 +193107,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 14 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      193.1
+80:        Time:        0.003        0.002      190.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:      741.213        0.032
+80: Performance:      911.330        0.026
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
 80: 
@@ -193003,9 +193163,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.1
+80:        Time:        0.004        0.002      191.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      823.829        0.029
+80: Performance:      773.070        0.031
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
 80: 
@@ -193055,18 +193215,18 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.5
+80:        Time:        0.004        0.002      191.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:      797.333        0.030
+80: Performance:      762.450        0.031
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (38 ms)
-80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (927 ms total)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (39 ms)
+80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1029 ms total)
 80: 
 80: [----------] Global test environment tear-down
-80: [==========] 25 tests from 1 test suite ran. (941 ms total)
+80: [==========] 25 tests from 1 test suite ran. (1043 ms total)
 80: [  PASSED  ] 25 tests.
-80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ......   Passed    0.96 sec
+80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ......   Passed    1.07 sec
 test 81
       Start 81: MdrunCoordinationConstraintsTests1Rank
 
@@ -193130,9 +193290,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.2
+81:        Time:        0.001        0.001       96.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1679.093        0.014
+81: Performance:     1627.204        0.015
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -193186,9 +193346,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.5
+81:        Time:        0.001        0.001       96.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1978.989        0.012
+81: Performance:     1923.382        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -193252,9 +193412,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.1
+81:        Time:        0.001        0.001       95.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2378.608        0.010
+81: Performance:     2294.448        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -193319,9 +193479,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.2
+81:        Time:        0.001        0.001       95.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2109.792        0.011
+81: Performance:     2179.969        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 81: 
@@ -193386,9 +193546,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.4
+81:        Time:        0.001        0.001       95.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2064.542        0.012
+81: Performance:     2250.034        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 81: 
@@ -193453,12 +193613,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.3
+81:        Time:        0.001        0.001       95.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2086.215        0.012
+81: Performance:     2165.411        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1544 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1508 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -193513,9 +193673,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.001        0.001       96.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1625.915        0.015
+81: Performance:     1538.994        0.016
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -193571,7 +193731,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       95.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1903.180        0.013
+81: Performance:     1862.895        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -193627,9 +193787,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.6
+81:        Time:        0.001        0.001       94.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2157.071        0.011
+81: Performance:     2212.062        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -193686,9 +193846,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.9
+81:        Time:        0.001        0.001       94.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2104.028        0.011
+81: Performance:     2121.417        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 81: 
@@ -193745,9 +193905,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       94.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2045.350        0.012
+81: Performance:     2110.515        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 81: 
@@ -193804,12 +193964,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       95.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2024.513        0.012
+81: Performance:     2127.277        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1512 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1460 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -193864,9 +194024,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.0
+81:        Time:        0.001        0.001       96.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1669.990        0.014
+81: Performance:     1603.069        0.015
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -193920,9 +194080,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.4
+81:        Time:        0.001        0.001       95.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1882.247        0.013
+81: Performance:     1831.874        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -193980,7 +194140,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       94.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2172.283        0.011
+81: Performance:     2101.157        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -194037,9 +194197,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.4
+81:        Time:        0.001        0.001       95.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2049.432        0.012
+81: Performance:     2064.542        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 81: 
@@ -194096,9 +194256,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.0
+81:        Time:        0.001        0.001       95.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1993.720        0.012
+81: Performance:     2051.480        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 81: 
@@ -194157,10 +194317,10 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       94.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1918.590        0.013
+81: Performance:     2061.089        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1512 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1454 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -194211,9 +194371,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.1
+81:        Time:        0.001        0.001       96.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1688.296        0.014
+81: Performance:     1721.798        0.014
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -194263,9 +194423,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.9
+81:        Time:        0.001        0.001       95.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2029.850        0.012
+81: Performance:     1845.042        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -194325,9 +194485,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.9
+81:        Time:        0.001        0.001       94.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2279.169        0.011
+81: Performance:     2094.016        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -194388,9 +194548,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       94.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2083.393        0.012
+81: Performance:     2087.629        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 81: 
@@ -194451,9 +194611,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       95.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2161.612        0.011
+81: Performance:     2109.070        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 81: 
@@ -194514,12 +194674,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.1
+81:        Time:        0.001        0.001       94.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2083.393        0.012
+81: Performance:     2101.157        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1520 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1458 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -194570,9 +194730,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.7
+81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1642.825        0.015
+81: Performance:     1654.295        0.015
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -194622,9 +194782,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.3
+81:        Time:        0.001        0.001       95.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1921.583        0.012
+81: Performance:     1750.666        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -194676,9 +194836,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.0
+81:        Time:        0.001        0.001       95.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2101.874        0.011
+81: Performance:     2150.294        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -194731,9 +194891,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       95.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2025.179        0.012
+81: Performance:     2115.589        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 81: 
@@ -194786,9 +194946,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.9
+81:        Time:        0.001        0.001       95.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2024.513        0.012
+81: Performance:     2068.702        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 81: 
@@ -194843,10 +195003,10 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       95.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2062.469        0.012
+81: Performance:     2041.284        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1537 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1464 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -194897,9 +195057,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.8
+81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1577.213        0.015
+81: Performance:     1608.510        0.015
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -194949,9 +195109,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.3
+81:        Time:        0.001        0.001       95.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1935.468        0.012
+81: Performance:     1850.584        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -195005,7 +195165,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       95.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2193.944        0.011
+81: Performance:     2142.815        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -195058,9 +195218,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.0
+81:        Time:        0.001        0.001       95.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1981.535        0.012
+81: Performance:     2035.214        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 81: 
@@ -195113,9 +195273,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       95.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2072.878        0.012
+81: Performance:     2059.022        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 81: 
@@ -195168,12 +195328,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.6
+81:        Time:        0.001        0.001       95.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2002.143        0.012
+81: Performance:     2019.867        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1542 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1495 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -195226,7 +195386,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       96.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1713.656        0.014
+81: Performance:     1518.884        0.016
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -195276,9 +195436,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.0
+81:        Time:        0.001        0.001       96.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1970.759        0.012
+81: Performance:     1840.082        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -195338,9 +195498,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.6
+81:        Time:        0.001        0.001       95.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2174.583        0.011
+81: Performance:     2090.463        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -195401,9 +195561,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.7
+81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1951.408        0.012
+81: Performance:     1875.942        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 81: 
@@ -195464,9 +195624,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.5
+81:        Time:        0.001        0.001       95.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1918.590        0.013
+81: Performance:     1995.011        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 81: 
@@ -195527,12 +195687,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.5
+81:        Time:        0.001        0.001       95.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2015.901        0.012
+81: Performance:     1950.790        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1540 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1473 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -195583,9 +195743,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.4
+81:        Time:        0.001        0.001       96.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1643.702        0.015
+81: Performance:     1568.779        0.015
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -195635,9 +195795,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.0
+81:        Time:        0.001        0.001       95.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1843.937        0.013
+81: Performance:     1750.169        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -195689,9 +195849,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.6
+81:        Time:        0.001        0.001       95.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1987.288        0.012
+81: Performance:     1997.598        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -195744,9 +195904,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.2
+81:        Time:        0.001        0.001       95.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1668.633        0.014
+81: Performance:     1910.854        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 81: 
@@ -195799,9 +195959,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.5
+81:        Time:        0.001        0.001       95.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1892.074        0.013
+81: Performance:     1886.281        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 81: 
@@ -195854,12 +196014,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.8
+81:        Time:        0.001        0.001       95.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1875.942        0.013
+81: Performance:     1865.716        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1522 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1467 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -195910,9 +196070,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.4
+81:        Time:        0.001        0.001       96.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1578.021        0.015
+81: Performance:     1565.589        0.015
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -195964,7 +196124,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       96.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1819.969        0.013
+81: Performance:     1695.265        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -196016,9 +196176,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.8
+81:        Time:        0.001        0.001       95.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2065.234        0.012
+81: Performance:     2027.845        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -196071,9 +196231,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.7
+81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1858.960        0.013
+81: Performance:     1980.898        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 81: 
@@ -196126,9 +196286,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1899.659        0.013
+81: Performance:     1942.792        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 81: 
@@ -196181,12 +196341,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1902.005        0.013
+81: Performance:     1904.357        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1524 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1465 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -196241,9 +196401,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.4
+81:        Time:        0.001        0.001       97.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1333.751        0.018
+81: Performance:     1219.678        0.020
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -196297,9 +196457,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.0
+81:        Time:        0.001        0.001       96.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1237.564        0.019
+81: Performance:     1429.704        0.017
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -196363,9 +196523,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.6
+81:        Time:        0.001        0.001       97.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1354.870        0.018
+81: Performance:     1620.782        0.015
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -196430,9 +196590,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.2
+81:        Time:        0.001        0.001       97.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1473.826        0.016
+81: Performance:     1516.641        0.016
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 81: 
@@ -196497,9 +196657,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.0
+81:        Time:        0.001        0.001       97.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1174.565        0.020
+81: Performance:     1579.639        0.015
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 81: 
@@ -196564,12 +196724,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.2
+81:        Time:        0.001        0.001       97.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1521.134        0.016
+81: Performance:     1622.063        0.015
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2036 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1481 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -196624,9 +196784,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.6
+81:        Time:        0.001        0.001       97.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1158.660        0.021
+81: Performance:     1213.910        0.020
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -196680,9 +196840,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.6
+81:        Time:        0.001        0.001       97.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1420.474        0.017
+81: Performance:     1430.368        0.017
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -196737,13 +196897,10 @@
 81: 
 81: Writing final coordinates.
 81: 
-81: NOTE: 11 % of the run time was spent in pair search,
-81:       you might want to increase nstlist (this has no effect on accuracy)
-81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.6
+81:        Time:        0.001        0.001       97.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1404.284        0.017
+81: Performance:     1520.008        0.016
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -196800,9 +196957,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.7
+81:        Time:        0.001        0.001       97.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1260.866        0.019
+81: Performance:     1411.038        0.017
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 81: 
@@ -196859,9 +197016,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.3
+81:        Time:        0.001        0.001       97.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1444.115        0.017
+81: Performance:     1360.856        0.018
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 81: 
@@ -196918,12 +197075,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.1
+81:        Time:        0.001        0.001       97.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1234.093        0.019
+81: Performance:     1464.019        0.016
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1924 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1463 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -196974,9 +197131,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.2
+81:        Time:        0.001        0.001       96.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1255.726        0.019
+81: Performance:     1257.521        0.019
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -197026,9 +197183,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.0
+81:        Time:        0.001        0.001       96.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1335.196        0.018
+81: Performance:     1431.032        0.017
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -197088,9 +197245,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.1
+81:        Time:        0.001        0.001       96.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1464.019        0.016
+81: Performance:     1624.629        0.015
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -197151,9 +197308,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.7
+81:        Time:        0.001        0.001       96.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1597.664        0.015
+81: Performance:     1522.638        0.016
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 81: 
@@ -197214,9 +197371,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.8
+81:        Time:        0.001        0.001       96.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1388.146        0.017
+81: Performance:     1403.005        0.017
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 81: 
@@ -197277,12 +197434,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.002        0.002       96.4
+81:        Time:        0.001        0.001       96.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:      813.494        0.030
+81: Performance:     1560.039        0.015
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1826 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1459 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -197333,9 +197490,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.1
+81:        Time:        0.001        0.001       96.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1337.805        0.018
+81: Performance:     1212.477        0.020
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -197385,9 +197542,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.1
+81:        Time:        0.001        0.001       97.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1346.872        0.018
+81: Performance:     1383.470        0.017
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -197439,9 +197596,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.002        0.002       97.3
+81:        Time:        0.001        0.001       96.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:      846.933        0.028
+81: Performance:     1546.722        0.016
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -197494,9 +197651,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.5
+81:        Time:        0.001        0.001       96.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1483.408        0.016
+81: Performance:     1491.308        0.016
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 81: 
@@ -197549,9 +197706,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.7
+81:        Time:        0.001        0.001       96.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1539.379        0.016
+81: Performance:     1480.912        0.016
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 81: 
@@ -197604,18 +197761,18 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.6
+81:        Time:        0.001        0.001       96.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1453.999        0.017
+81: Performance:     1478.070        0.016
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1650 ms)
-81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (21195 ms total)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1465 ms)
+81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (19118 ms total)
 81: 
 81: [----------] Global test environment tear-down
-81: [==========] 13 tests from 1 test suite ran. (21210 ms total)
+81: [==========] 13 tests from 1 test suite ran. (19133 ms total)
 81: [  PASSED  ] 13 tests.
-81/87 Test #81: MdrunCoordinationConstraintsTests1Rank ....   Passed   21.24 sec
+81/87 Test #81: MdrunCoordinationConstraintsTests1Rank ....   Passed   19.16 sec
 test 82
       Start 82: MdrunCoordinationConstraintsTests2Ranks
 
@@ -197683,19 +197840,19 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.5%.
-82:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.2%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 8.5%.
+82:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 4.2%.
 82: 
 82: 
-82: NOTE: 25 % of the run time was spent communicating energies,
+82: NOTE: 23 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.2
+82:        Time:        0.003        0.001      194.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1403.644        0.017
+82: Performance:     1018.701        0.024
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -197753,19 +197910,28 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.0%.
-82:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 11.0%.
+82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 5.2%.
 82: 
+82: NOTE: 5.2 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 25 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent in domain decomposition,
+82:       5 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
+82: 
+82: NOTE: 23 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.9
+82:        Time:        0.003        0.001      193.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1592.296        0.015
+82: Performance:     1094.827        0.022
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -197833,19 +197999,28 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.9%.
-82:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 17.5%.
+82:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 7.4%.
 82: 
+82: NOTE: 7.4 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 27 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent in domain decomposition,
+82:       5 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
+82: 
+82: NOTE: 21 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      189.2
+82:        Time:        0.002        0.001      192.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1934.860        0.012
+82: Performance:     1333.606        0.018
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -197914,19 +198089,28 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.2%.
-82:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 19.1%.
+82:  The balanceable part of the MD step is 36%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 6.8%.
 82: 
+82: NOTE: 6.8 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 27 % of the run time was spent communicating energies,
+82: NOTE: 13 % of the run time was spent in domain decomposition,
+82:       5 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
+82: 
+82: NOTE: 20 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      189.1
+82:        Time:        0.002        0.001      192.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1932.735        0.012
+82: Performance:     1205.006        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 82: 
@@ -197995,19 +198179,28 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.9%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 18.7%.
 82:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.1%.
+82:  Part of the total run time spent waiting due to load imbalance: 7.3%.
+82: 
+82: NOTE: 7.3 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
+82: NOTE: 10 % of the run time was spent in domain decomposition,
+82:       5 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
-82: NOTE: 28 % of the run time was spent communicating energies,
+82: NOTE: 22 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      189.3
+82:        Time:        0.002        0.001      192.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1958.853        0.012
+82: Performance:     1300.115        0.018
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 82: 
@@ -198076,22 +198269,27 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.4%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 18.6%.
 82:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+82:  Part of the total run time spent waiting due to load imbalance: 7.5%.
 82: 
+82: NOTE: 7.5 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 28 % of the run time was spent communicating energies,
+82: NOTE: 21 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      189.2
+82:        Time:        0.002        0.001      191.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1926.390        0.012
+82: Performance:     1316.085        0.018
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2310 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1691 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -198150,19 +198348,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.7%.
-82:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 11.2%.
+82:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 5.2%.
 82: 
+82: NOTE: 5.2 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 24 % of the run time was spent communicating energies,
+82: NOTE: 21 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.7
+82:        Time:        0.003        0.002      194.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1359.954        0.018
+82: Performance:      948.367        0.025
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -198220,19 +198423,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.2%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 12.6%.
 82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  Part of the total run time spent waiting due to load imbalance: 6.0%.
 82: 
+82: NOTE: 6.0 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
 82: NOTE: 24 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.1
+82:        Time:        0.002        0.001      192.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1577.011        0.015
+82: Performance:     1139.901        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -198292,19 +198500,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.4%.
-82:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 14.8%.
+82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 6.6%.
 82: 
+82: NOTE: 6.6 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 26 % of the run time was spent communicating energies,
+82: NOTE: 24 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      188.4
+82:        Time:        0.002        0.001      192.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1919.786        0.013
+82: Performance:     1240.180        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -198365,19 +198578,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.6%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 14.1%.
 82:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+82:  Part of the total run time spent waiting due to load imbalance: 6.2%.
 82: 
+82: NOTE: 6.2 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 31 % of the run time was spent communicating energies,
+82: NOTE: 24 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.8
+82:        Time:        0.002        0.001      191.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1716.999        0.014
+82: Performance:     1181.209        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 82: 
@@ -198438,19 +198656,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.1%.
-82:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 15.1%.
+82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 6.8%.
 82: 
+82: NOTE: 6.8 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 30 % of the run time was spent communicating energies,
+82: NOTE: 25 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.3
+82:        Time:        0.002        0.001      192.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1789.050        0.013
+82: Performance:     1212.715        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 82: 
@@ -198511,22 +198734,27 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.9%.
-82:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 15.4%.
+82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 6.9%.
 82: 
+82: NOTE: 6.9 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 30 % of the run time was spent communicating energies,
+82: NOTE: 25 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.0
+82:        Time:        0.002        0.001      192.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1759.667        0.014
+82: Performance:     1173.670        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2077 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1674 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -198585,19 +198813,19 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.9%.
-82:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 4.7%.
+82:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 2.5%.
 82: 
 82: 
-82: NOTE: 24 % of the run time was spent communicating energies,
+82: NOTE: 23 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.5
+82:        Time:        0.002        0.001      192.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1383.937        0.017
+82: Performance:     1184.160        0.020
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -198655,19 +198883,23 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.1%.
-82:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 11.0%.
+82:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 4.9%.
 82: 
 82: 
-82: NOTE: 25 % of the run time was spent communicating energies,
+82: NOTE: 14 % of the run time was spent in domain decomposition,
+82:       4 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
+82: 
+82: NOTE: 22 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.9
+82:        Time:        0.003        0.001      193.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1632.594        0.015
+82: Performance:     1030.113        0.023
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -198727,19 +198959,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.8%.
-82:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 14.3%.
+82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 6.5%.
 82: 
+82: NOTE: 6.5 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 28 % of the run time was spent communicating energies,
+82: NOTE: 24 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.6
+82:        Time:        0.002        0.001      192.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1818.089        0.013
+82: Performance:     1276.014        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -198800,19 +199037,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.8%.
-82:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 14.4%.
+82:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 5.9%.
 82: 
+82: NOTE: 5.9 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 31 % of the run time was spent communicating energies,
+82: NOTE: 24 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.0
+82:        Time:        0.003        0.001      192.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1688.759        0.014
+82: Performance:     1126.972        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 82: 
@@ -198873,19 +199115,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.6%.
-82:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 14.8%.
+82:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 6.6%.
 82: 
+82: NOTE: 6.6 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 30 % of the run time was spent communicating energies,
+82: NOTE: 24 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.3
+82:        Time:        0.002        0.001      192.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1772.578        0.014
+82: Performance:     1187.928        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 82: 
@@ -198946,26 +199193,27 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.7%.
-82:  The balanceable part of the MD step is 28%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.5%.
-82: 
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 14.7%.
+82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 6.6%.
 82: 
-82: NOTE: 25 % of the run time was spent in domain decomposition,
-82:       3 % of the run time was spent in pair search,
-82:       you might want to increase nstlist (this has no effect on accuracy)
+82: NOTE: 6.6 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 24 % of the run time was spent communicating energies,
+82: NOTE: 25 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.6
+82:        Time:        0.002        0.001      192.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1370.086        0.018
+82: Performance:     1199.142        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2615 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1639 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -199018,10 +199266,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.9
+82:        Time:        0.003        0.001      193.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1410.231        0.017
+82: Performance:     1023.524        0.023
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -199073,10 +199324,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 9 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.1
+82:        Time:        0.002        0.001      193.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1773.088        0.014
+82: Performance:     1220.040        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -199138,10 +199392,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 6 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      188.9
+82:        Time:        0.002        0.001      192.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1932.129        0.012
+82: Performance:     1345.402        0.018
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -199204,10 +199461,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 6 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.3
+82:        Time:        0.002        0.001      191.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1792.173        0.013
+82: Performance:     1306.041        0.018
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 82: 
@@ -199270,10 +199530,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 6 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.2
+82:        Time:        0.002        0.001      192.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1766.985        0.014
+82: Performance:     1263.712        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 82: 
@@ -199336,17 +199599,16 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 1 % of the run time was spent in domain decomposition,
-82:       41 % of the run time was spent in pair search,
-82:       you might want to increase nstlist (this has no effect on accuracy)
+82: NOTE: 6 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.010        0.005      198.1
+82:        Time:        0.002        0.001      192.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:      294.554        0.081
+82: Performance:     1320.033        0.018
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2736 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1615 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -199399,10 +199661,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.5
+82:        Time:        0.003        0.001      193.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1350.119        0.018
+82: Performance:     1041.256        0.023
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -199454,10 +199719,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 9 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.1
+82:        Time:        0.002        0.001      190.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1599.323        0.015
+82: Performance:     1183.137        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -199511,10 +199779,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 9 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      188.5
+82:        Time:        0.002        0.001      192.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1848.918        0.013
+82: Performance:     1288.827        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -199569,10 +199840,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.8
+82:        Time:        0.002        0.001      192.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1699.240        0.014
+82: Performance:     1183.478        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 82: 
@@ -199627,10 +199901,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.8
+82:        Time:        0.002        0.001      192.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1807.951        0.013
+82: Performance:     1262.934        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 82: 
@@ -199685,13 +199962,16 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.5
+82:        Time:        0.002        0.001      191.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1820.237        0.013
+82: Performance:     1211.285        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2228 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1618 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -199744,10 +200024,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.7
+82:        Time:        0.003        0.002      193.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1382.694        0.017
+82: Performance:      977.562        0.025
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -199799,10 +200082,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.4
+82:        Time:        0.002        0.001      192.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1636.063        0.015
+82: Performance:     1178.835        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -199856,10 +200142,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.8
+82:        Time:        0.002        0.001      191.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1727.834        0.014
+82: Performance:     1268.656        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -199914,10 +200203,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.1
+82:        Time:        0.002        0.001      192.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1720.356        0.014
+82: Performance:     1194.608        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 82: 
@@ -199972,10 +200264,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.0
+82:        Time:        0.002        0.001      191.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1704.647        0.014
+82: Performance:     1215.947        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 82: 
@@ -200030,16 +200325,16 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 6 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.7
+82:        Time:        0.002        0.001      191.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1718.676        0.014
+82: Performance:     1284.661        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2555 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1613 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -200092,10 +200387,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      193.2
+82:        Time:        0.003        0.002      194.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1361.909        0.018
+82: Performance:      961.466        0.025
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -200147,10 +200445,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.8
+82:        Time:        0.003        0.001      194.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1525.844        0.016
+82: Performance:     1040.465        0.023
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -200213,9 +200514,9 @@
 82: Writing final coordinates.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.9
+82:        Time:        0.002        0.001      193.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1735.867        0.014
+82: Performance:     1164.243        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -200279,9 +200580,9 @@
 82: Writing final coordinates.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.4
+82:        Time:        0.002        0.001      193.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1723.002        0.014
+82: Performance:     1201.833        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 82: 
@@ -200345,9 +200646,9 @@
 82: Writing final coordinates.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.8
+82:        Time:        0.002        0.001      193.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1712.941        0.014
+82: Performance:     1217.388        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 82: 
@@ -200411,12 +200712,12 @@
 82: Writing final coordinates.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.5
+82:        Time:        0.002        0.001      193.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1826.714        0.013
+82: Performance:     1211.523        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2455 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1618 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -200469,10 +200770,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.6
+82:        Time:        0.003        0.002      194.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1292.749        0.019
+82: Performance:      944.152        0.025
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -200524,10 +200828,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.3
+82:        Time:        0.003        0.001      194.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1500.936        0.016
+82: Performance:     1114.838        0.022
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -200581,10 +200888,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.0
+82:        Time:        0.003        0.001      193.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1678.865        0.014
+82: Performance:     1127.075        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -200639,10 +200949,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.4
+82:        Time:        0.002        0.001      193.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1627.634        0.015
+82: Performance:     1162.596        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 82: 
@@ -200697,10 +201010,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.5
+82:        Time:        0.003        0.001      193.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1633.893        0.015
+82: Performance:     1093.467        0.022
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 82: 
@@ -200755,13 +201071,16 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.4
+82:        Time:        0.002        0.001      193.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1652.963        0.015
+82: Performance:     1169.104        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2630 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1621 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -200814,13 +201133,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 6 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.7
+82:        Time:        0.003        0.002      194.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1320.174        0.018
+82: Performance:      975.240        0.025
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -200872,10 +201191,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.5
+82:        Time:        0.003        0.001      194.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1589.215        0.015
+82: Performance:     1091.820        0.022
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -200929,10 +201251,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.034        0.017      199.2
+82:        Time:        0.002        0.001      193.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:       87.039        0.276
+82: Performance:     1190.338        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -200987,10 +201312,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.9
+82:        Time:        0.002        0.001      193.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1551.982        0.015
+82: Performance:     1144.985        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 82: 
@@ -201045,10 +201373,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.0
+82:        Time:        0.002        0.001      193.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1542.269        0.016
+82: Performance:     1165.786        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 82: 
@@ -201103,13 +201434,16 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.9
+82:        Time:        0.003        0.001      193.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1538.994        0.016
+82: Performance:     1117.771        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (3060 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1617 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -201168,19 +201502,19 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.4%.
-82:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 7.8%.
+82:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 4.3%.
 82: 
 82: 
-82: NOTE: 43 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        2.142        1.071      200.0
+82:        Time:        0.004        0.002      193.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:        1.372       17.497
+82: Performance:      743.719        0.032
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -201238,19 +201572,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.7%.
-82:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 9.3%.
+82:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 5.1%.
 82: 
+82: NOTE: 5.1 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 5 % of the run time was spent communicating energies,
+82: NOTE: 11 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.1
+82:        Time:        0.003        0.002      192.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1129.452        0.021
+82: Performance:      814.140        0.029
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -201318,16 +201657,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.5%.
-82:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.3%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 14.4%.
+82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 7.0%.
 82: 
+82: NOTE: 7.0 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
+82: 
+82: NOTE: 6 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.6
+82:        Time:        0.003        0.002      191.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1245.571        0.019
+82: Performance:      931.870        0.026
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -201397,15 +201744,20 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB got disabled because it was unsuitable to use.
-82:  Average load imbalance: 4.9%.
-82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 2.3%.
+82:  Average load imbalance: 14.8%.
+82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 6.8%.
 82: 
+82: NOTE: 6.8 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.1
+82:        Time:        0.003        0.002      192.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1162.376        0.021
+82: Performance:      920.660        0.026
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 82: 
@@ -201474,16 +201826,21 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.8%.
-82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 14.7%.
+82:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 6.3%.
 82: 
+82: NOTE: 6.3 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.5
+82:        Time:        0.003        0.002      192.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1273.639        0.019
+82: Performance:      878.391        0.027
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 82: 
@@ -201552,19 +201909,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.8%.
-82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.3%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 14.8%.
+82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 6.9%.
 82: 
+82: NOTE: 6.9 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.7
+82:        Time:        0.003        0.002      192.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1253.810        0.019
+82: Performance:      873.100        0.027
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (4240 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1616 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -201623,16 +201985,23 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.5%.
-82:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 7.7%.
+82:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 4.1%.
+82: 
+82: 
+82: NOTE: 10 % of the run time was spent in domain decomposition,
+82:       4 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
+82: NOTE: 9 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      191.7
+82:        Time:        0.004        0.002      193.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:      916.142        0.026
+82: Performance:      653.817        0.037
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -201690,19 +202059,19 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.9%.
-82:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 9.1%.
+82:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 4.9%.
 82: 
 82: 
-82: NOTE: 5 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      190.4
+82:        Time:        0.004        0.002      192.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1018.280        0.024
+82: Performance:      801.065        0.030
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -201762,19 +202131,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.0%.
-82:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 11.3%.
+82:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 5.9%.
 82: 
+82: NOTE: 5.9 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 5 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.6
+82:        Time:        0.003        0.002      192.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1232.858        0.019
+82: Performance:      835.108        0.029
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -201835,19 +202209,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.2%.
-82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 15.4%.
+82:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 7.7%.
 82: 
+82: NOTE: 7.7 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
-82: NOTE: 5 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.3
+82:        Time:        0.004        0.002      192.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1152.051        0.021
+82: Performance:      769.209        0.031
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 82: 
@@ -201908,23 +202287,19 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.4%.
-82:  The balanceable part of the MD step is 0%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.0%.
-82: 
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 10.4%.
+82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 4.8%.
 82: 
-82: NOTE: 11 % of the run time was spent in domain decomposition,
-82:       0 % of the run time was spent in pair search,
-82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
-82: NOTE: 11 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.582        0.291      200.0
+82:        Time:        0.004        0.002      192.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:        5.046        4.756
+82: Performance:      757.994        0.032
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 82: 
@@ -201985,19 +202360,27 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.2%.
-82:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  DLB got disabled because it was unsuitable to use.
+82:  Average load imbalance: 11.3%.
+82:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 5.8%.
+82: 
+82: NOTE: 5.8 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
 82: 
+82: NOTE: 10 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      189.9
+82:        Time:        0.003        0.002      192.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1077.404        0.022
+82: Performance:      832.344        0.029
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2881 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1622 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -202050,10 +202433,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      190.1
+82:        Time:        0.004        0.002      192.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:      953.874        0.025
+82: Performance:      686.341        0.035
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -202105,10 +202491,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      188.9
+82:        Time:        0.003        0.002      191.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1104.049        0.022
+82: Performance:      816.243        0.029
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -202170,10 +202559,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 6 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.1
+82:        Time:        0.003        0.002      190.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1183.250        0.020
+82: Performance:      884.380        0.027
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -202236,10 +202628,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 6 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      187.8
+82:        Time:        0.003        0.002      191.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1161.062        0.021
+82: Performance:      856.411        0.028
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 82: 
@@ -202302,13 +202697,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 27 % of the run time was spent communicating energies,
+82: NOTE: 6 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        3.600        1.822      197.6
+82:        Time:        0.003        0.002      190.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:        0.806       29.769
+82: Performance:      861.621        0.028
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 82: 
@@ -202371,13 +202766,16 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 6 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.034        0.017      199.1
+82:        Time:        0.003        0.002      191.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:       85.513        0.281
+82: Performance:      872.296        0.028
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (5496 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1704 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -202430,10 +202828,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      189.9
+82:        Time:        0.004        0.002      191.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:      947.711        0.025
+82: Performance:      672.480        0.036
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -202485,10 +202886,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      189.0
+82:        Time:        0.004        0.002      191.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1067.879        0.022
+82: Performance:      772.149        0.031
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -202542,10 +202946,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 9 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.1
+82:        Time:        0.003        0.002      191.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1115.847        0.022
+82: Performance:      830.661        0.029
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -202600,10 +203007,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 10 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      188.4
+82:        Time:        0.004        0.002      191.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1105.138        0.022
+82: Performance:      770.508        0.031
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 82: 
@@ -202658,10 +203068,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      188.2
+82:        Time:        0.003        0.002      191.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1089.214        0.022
+82: Performance:      821.467        0.029
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 82: 
@@ -202716,19 +203129,22 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      189.3
+82:        Time:        0.004        0.002      191.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1003.191        0.024
+82: Performance:      766.005        0.031
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2515 ms)
-82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (37805 ms total)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1637 ms)
+82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (21289 ms total)
 82: 
 82: [----------] Global test environment tear-down
-82: [==========] 13 tests from 1 test suite ran. (37816 ms total)
+82: [==========] 13 tests from 1 test suite ran. (21304 ms total)
 82: [  PASSED  ] 13 tests.
-82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ...   Passed   37.84 sec
+82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ...   Passed   21.33 sec
 test 83
       Start 83: MdrunFEPTests
 
@@ -202782,7 +203198,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to 2136401629
+83: Setting the LD random seed to -20054025
 83: 
 83: Generated 153 of the 153 non-bonded parameter combinations
 83: 
@@ -202821,13 +203237,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.889        0.444      200.0
+83:        Time:        0.134        0.067      199.9
 83:                  (ns/day)    (hour/ns)
-83: Performance:        4.082        5.879
+83: Performance:       27.043        0.887
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         trr version: GMX_trn_file (double precision)
 83: 
-83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (541 ms)
+83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (150 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]:
@@ -202872,7 +203288,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to 2010348407
+83: Setting the LD random seed to -536908033
 83: 
 83: Generated 153 of the 153 non-bonded parameter combinations
 83: 
@@ -202911,12 +203327,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.883        0.442      200.0
+83:        Time:        0.134        0.067      199.9
 83:                  (ns/day)    (hour/ns)
-83: Performance:        4.109        5.840
+83: Performance:       27.116        0.885
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (534 ms)
+83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (144 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]:
@@ -202969,7 +203385,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to -101450001
+83: Setting the LD random seed to 1878867831
 83: 
 83: Generated 153 of the 153 non-bonded parameter combinations
 83: 
@@ -203008,12 +203424,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.683        0.341      200.0
+83:        Time:        0.102        0.051      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:        5.315        4.516
+83: Performance:       35.405        0.678
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (429 ms)
+83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (127 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]:
@@ -203052,7 +203468,7 @@
 83:   neutralize your system with counter ions, possibly in combination with a
 83:   physiological salt concentration.
 83: 
-83: Setting the LD random seed to 1878455479
+83: Setting the LD random seed to -556990981
 83: 
 83: Generated 171 of the 171 non-bonded parameter combinations
 83: 
@@ -203135,12 +203551,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.720        0.360      200.0
+83:        Time:        0.114        0.057      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:        5.040        4.762
+83: Performance:       31.727        0.756
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_energy.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (391 ms)
+83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (74 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]:
@@ -203179,7 +203595,7 @@
 83:   neutralize your system with counter ions, possibly in combination with a
 83:   physiological salt concentration.
 83: 
-83: Setting the LD random seed to -37228577
+83: Setting the LD random seed to -142618785
 83: 
 83: Generated 190 of the 190 non-bonded parameter combinations
 83: 
@@ -203266,12 +203682,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.719        0.359      200.0
+83:        Time:        0.106        0.053      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:        5.048        4.755
+83: Performance:       34.315        0.699
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_energy.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (394 ms)
+83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (69 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]:
@@ -203321,7 +203737,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 100 steps,      0.1 ps.
-83: Setting the LD random seed to -896656835
+83: Setting the LD random seed to -557113604
 83: 
 83: Generated 153 of the 153 non-bonded parameter combinations
 83: 
@@ -203360,11 +203776,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        4.995        2.498      200.0
+83:        Time:        0.388        0.194      199.9
 83:                  (ns/day)    (hour/ns)
-83: Performance:        3.494        6.869
+83: Performance:       45.007        0.533
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Reading energy frame     30 time    0.030         
Reading energy frame     40 time    0.040         
Reading energy frame     50 time    0.050         
Reading energy frame     60 time    0.060         
Reading energy frame     70 time    0.070         
Reading energy frame     80 time    0.080         
Reading energy frame     90 time    0.090         
Reading energy frame    100 time    0.100         
Last energy frame read 100 time    0.100         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (2587 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Reading energy frame     30 time    0.030         
Reading energy frame     40 time    0.040         
Reading energy frame     50 time    0.050         
Reading energy frame     60 time    0.060         
Reading energy frame     70 time    0.070         
Reading energy frame     80 time    0.080         
Reading energy frame     90 time    0.090         
Reading energy frame    100 time    0.100         
Last energy frame read 100 time    0.100         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (272 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d
 83: 
 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]:
@@ -203444,7 +203860,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to -92758017
+83: Setting the LD random seed to -1720221697
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -203481,12 +203897,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        1.297        0.648      200.0
+83:        Time:        0.160        0.080      199.9
 83:                  (ns/day)    (hour/ns)
-83: Performance:        2.798        8.578
+83: Performance:       22.677        1.058
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (746 ms)
+83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (156 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d
 83: 
 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]:
@@ -203572,7 +203988,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to -14682665
+83: Setting the LD random seed to -1159334145
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -203609,12 +204025,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        1.089        0.545      200.0
+83:        Time:        0.185        0.092      199.9
 83:                  (ns/day)    (hour/ns)
-83: Performance:        3.331        7.205
+83: Performance:       19.633        1.222
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (638 ms)
+83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (169 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d
 83: 
 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]:
@@ -203654,7 +204070,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to -285999133
+83: Setting the LD random seed to -9449621
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -203691,12 +204107,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.473        0.237      199.9
+83:        Time:        0.057        0.028      199.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:        7.671        3.129
+83: Performance:       63.984        0.375
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (322 ms)
+83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (102 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d
 83: 
 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]:
@@ -203734,12 +204150,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.537        0.269      199.9
+83:        Time:        0.055        0.028      199.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:        6.750        3.555
+83: Performance:       65.336        0.367
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-83: Setting the LD random seed to -310640901
+83: Setting the LD random seed to -172545
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -203772,7 +204188,7 @@
 83: Estimate for the relative computational load of the PME mesh part: 0.87
 83: 
 83: This run will generate roughly 0 Mb of data
-83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (353 ms)
+83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (101 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]:
@@ -203820,7 +204236,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to -1362272417
+83: Setting the LD random seed to -1923952402
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -203857,12 +204273,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.885        0.442      200.0
+83:        Time:        0.135        0.067      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:        4.101        5.853
+83: Performance:       26.889        0.893
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (525 ms)
+83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (142 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]:
@@ -203910,7 +204326,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to -548539425
+83: Setting the LD random seed to 2145348974
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -203947,18 +204363,18 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.249        0.124      199.9
+83:        Time:        0.061        0.031      199.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:       14.596        1.644
+83: Performance:       59.019        0.407
 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (204 ms)
-83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (7674 ms total)
+83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (104 ms)
+83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1619 ms total)
 83: 
 83: [----------] Global test environment tear-down
-83: [==========] 12 tests from 1 test suite ran. (7682 ms total)
+83: [==========] 12 tests from 1 test suite ran. (1626 ms total)
 83: [  PASSED  ] 12 tests.
-83/87 Test #83: MdrunFEPTests .............................   Passed    7.70 sec
+83/87 Test #83: MdrunFEPTests .............................   Passed    1.64 sec
 test 84
       Start 84: MdrunPullTests
 
@@ -204014,12 +204430,15 @@
 84: 
 84: Writing final coordinates.
 84: 
+84: NOTE: 12 % of the run time was spent in pair search,
+84:       you might want to increase nstlist (this has no effect on accuracy)
+84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.275        0.138      199.9
+84:        Time:        0.063        0.032      199.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:       13.177        1.821
+84: Performance:       57.353        0.418
 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (455 ms)
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (292 ms)
 84: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/1
 84: Generating 1-4 interactions: fudge = 0.5
 84: Pull group 1 'r_1' has 3 atoms
@@ -204066,12 +204485,15 @@
 84: 
 84: Writing final coordinates.
 84: 
+84: NOTE: 11 % of the run time was spent in pair search,
+84:       you might want to increase nstlist (this has no effect on accuracy)
+84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.210        0.105      199.9
+84:        Time:        0.062        0.031      199.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:       17.248        1.392
+84: Performance:       58.059        0.413
 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (660 ms)
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (306 ms)
 84: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/2
 84: Generating 1-4 interactions: fudge = 0.5
 84: Pull group 1 'r_1' has 3 atoms
@@ -204121,12 +204543,15 @@
 84: 
 84: Writing final coordinates.
 84: 
+84: NOTE: 11 % of the run time was spent in pair search,
+84:       you might want to increase nstlist (this has no effect on accuracy)
+84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.203        0.102      199.9
+84:        Time:        0.063        0.032      199.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:       17.865        1.343
+84: Performance:       57.591        0.417
 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (499 ms)
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (305 ms)
 84: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/3
 84: Generating 1-4 interactions: fudge = 0.5
 84: Pull group 1 'r_1' has 3 atoms
@@ -204175,18 +204600,21 @@
 84: 
 84: Writing final coordinates.
 84: 
+84: NOTE: 12 % of the run time was spent in pair search,
+84:       you might want to increase nstlist (this has no effect on accuracy)
+84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.204        0.102      199.8
+84:        Time:        0.063        0.032      199.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:       17.804        1.348
+84: Performance:       57.388        0.418
 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (425 ms)
-84: [----------] 4 tests from PullTest/PullIntegrationTest (2041 ms total)
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (304 ms)
+84: [----------] 4 tests from PullTest/PullIntegrationTest (1208 ms total)
 84: 
 84: [----------] Global test environment tear-down
-84: [==========] 4 tests from 1 test suite ran. (2049 ms total)
+84: [==========] 4 tests from 1 test suite ran. (1215 ms total)
 84: [  PASSED  ] 4 tests.
-84/87 Test #84: MdrunPullTests ............................   Passed    2.08 sec
+84/87 Test #84: MdrunPullTests ............................   Passed    1.23 sec
 test 85
       Start 85: MdrunRotationTests
 
@@ -204229,7 +204657,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -272638466
+85: Setting the LD random seed to -340007041
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -204245,17 +204673,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.227        0.114      199.9
+85:        Time:        0.007        0.004      195.9
 85:                  (ns/day)    (hour/ns)
-85: Performance:       39.503        0.608
+85: Performance:     1270.850        0.019
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (138 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (17 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1
 85: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -204288,7 +204713,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to 2146434293
+85: Setting the LD random seed to -214451869
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -204304,17 +204729,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.168        0.084      199.9
+85:        Time:        0.003        0.001      192.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:       53.429        0.449
+85: Performance:     3009.770        0.008
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (100 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (12 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2
 85: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -204347,7 +204769,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -538984745
+85: Setting the LD random seed to -981502209
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -204363,17 +204785,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.170        0.085      199.9
+85:        Time:        0.002        0.001      191.8
 85:                  (ns/day)    (hour/ns)
-85: Performance:       52.962        0.453
+85: Performance:     3564.920        0.007
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (94 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (10 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3
 85: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -204406,7 +204825,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to 1065291263
+85: Setting the LD random seed to -287846794
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -204422,17 +204841,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.168        0.084      199.9
+85:        Time:        0.003        0.002      194.2
 85:                  (ns/day)    (hour/ns)
-85: Performance:       53.329        0.450
+85: Performance:     2696.261        0.009
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (93 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (9 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4
 85: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -204465,7 +204881,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to 2009595903
+85: Setting the LD random seed to 1811912055
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -204481,17 +204897,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.167        0.084      199.8
+85:        Time:        0.002        0.001      192.5
 85:                  (ns/day)    (hour/ns)
-85: Performance:       53.721        0.447
+85: Performance:     4118.944        0.006
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (93 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (8 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5
 85: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -204524,7 +204937,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to 1606152119
+85: Setting the LD random seed to -107850753
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -204540,17 +204953,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.166        0.083      199.9
+85:        Time:        0.002        0.001      192.7
 85:                  (ns/day)    (hour/ns)
-85: Performance:       53.993        0.445
+85: Performance:     4101.909        0.006
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (92 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (7 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6
 85: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -204583,7 +204993,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -25231946
+85: Setting the LD random seed to -11551762
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -204599,17 +205009,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.167        0.083      199.8
+85:        Time:        0.002        0.001      193.4
 85:                  (ns/day)    (hour/ns)
-85: Performance:       53.893        0.445
+85: Performance:     4005.988        0.006
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (92 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (7 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7
 85: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -204642,7 +205049,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -1757549074
+85: Setting the LD random seed to -6401
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -204658,17 +205065,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.168        0.084      199.9
+85:        Time:        0.002        0.001      192.7
 85:                  (ns/day)    (hour/ns)
-85: Performance:       53.452        0.449
+85: Performance:     4663.244        0.005
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (93 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (7 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8
 85: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -204701,7 +205105,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -286392442
+85: Setting the LD random seed to -7342211
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -204717,17 +205121,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.168        0.084      199.9
+85:        Time:        0.004        0.002      196.2
 85:                  (ns/day)    (hour/ns)
-85: Performance:       53.318        0.450
+85: Performance:     2350.233        0.010
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (95 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (7 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9
 85: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -204760,7 +205161,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to 658110447
+85: Setting the LD random seed to -39845889
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -204776,17 +205177,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 11 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.173        0.087      199.9
+85:        Time:        0.004        0.002      196.3
 85:                  (ns/day)    (hour/ns)
-85: Performance:       51.814        0.463
+85: Performance:     2482.763        0.010
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (96 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (7 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10
 85: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -204819,7 +205217,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -1082426263
+85: Setting the LD random seed to -1190593
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -204835,17 +205233,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.169        0.085      199.9
+85:        Time:        0.004        0.002      196.2
 85:                  (ns/day)    (hour/ns)
-85: Performance:       53.116        0.452
+85: Performance:     2504.209        0.010
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (94 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (7 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11
 85: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -204878,7 +205273,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -135077921
+85: Setting the LD random seed to 1257701375
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -204894,23 +205289,20 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 11 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.172        0.086      199.9
+85:        Time:        0.004        0.002      196.3
 85:                  (ns/day)    (hour/ns)
-85: Performance:       52.132        0.460
+85: Performance:     2493.275        0.010
 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (96 ms)
-85: [----------] 12 tests from RotationWorks/RotationTest (1182 ms total)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (7 ms)
+85: [----------] 12 tests from RotationWorks/RotationTest (111 ms total)
 85: 
 85: [----------] Global test environment tear-down
-85: [==========] 12 tests from 1 test suite ran. (1194 ms total)
+85: [==========] 12 tests from 1 test suite ran. (126 ms total)
 85: [  PASSED  ] 12 tests.
-85/87 Test #85: MdrunRotationTests ........................   Passed    1.21 sec
+85/87 Test #85: MdrunRotationTests ........................   Passed    0.15 sec
 test 86
       Start 86: MdrunSimulatorComparison
 
@@ -204970,9 +205362,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.193        0.096      199.9
+86:        Time:        0.007        0.004      183.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:       15.256        1.573
+86: Performance:      383.646        0.063
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Can not increase nstlist because an NVE ensemble is used
 86: Using 1 MPI thread
@@ -204989,15 +205381,15 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.190        0.095      199.9
+86:        Time:        0.004        0.002      194.1
 86:                  (ns/day)    (hour/ns)
-86: Performance:       15.443        1.554
+86: Performance:      765.672        0.031
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         trr version: GMX_trn_file (double precision)
 86: 
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (208 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (19 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]:
@@ -205054,9 +205446,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.148        0.074      199.9
+86:        Time:        0.003        0.002      196.1
 86:                  (ns/day)    (hour/ns)
-86: Performance:       19.831        1.210
+86: Performance:      929.761        0.026
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Can not increase nstlist because an NVE ensemble is used
 86: Using 1 MPI thread
@@ -205073,14 +205465,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.146        0.073      199.9
+86:        Time:        0.003        0.001      192.5
 86:                  (ns/day)    (hour/ns)
-86: Performance:       20.082        1.195
+86: Performance:     1038.886        0.023
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (165 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (13 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3
 86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4
@@ -205131,9 +205523,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.130        0.065      199.9
+86:        Time:        0.003        0.001      194.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       22.671        1.059
+86: Performance:     1061.805        0.023
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -205151,14 +205543,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.140        0.070      199.8
+86:        Time:        0.002        0.001      192.0
 86:                  (ns/day)    (hour/ns)
-86: Performance:       20.915        1.147
+86: Performance:     1340.134        0.018
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (148 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (12 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]:
@@ -205211,9 +205603,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.133        0.067      199.9
+86:        Time:        0.002        0.001      194.5
 86:                  (ns/day)    (hour/ns)
-86: Performance:       22.007        1.091
+86: Performance:     1180.869        0.020
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -205231,14 +205623,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.142        0.071      199.9
+86:        Time:        0.002        0.001      192.9
 86:                  (ns/day)    (hour/ns)
-86: Performance:       20.624        1.164
+86: Performance:     1322.016        0.018
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (151 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (10 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]:
@@ -205283,9 +205675,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.134        0.067      199.9
+86:        Time:        0.003        0.001      195.6
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.990        1.091
+86: Performance:     1012.922        0.024
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -205303,14 +205695,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.143        0.071      199.9
+86:        Time:        0.002        0.001      192.4
 86:                  (ns/day)    (hour/ns)
-86: Performance:       20.563        1.167
+86: Performance:     1481.981        0.016
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (151 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (10 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9
 86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10
@@ -205367,9 +205759,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.129        0.065      199.9
+86:        Time:        0.002        0.001      194.2
 86:                  (ns/day)    (hour/ns)
-86: Performance:       22.743        1.055
+86: Performance:     1388.772        0.017
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -205387,14 +205779,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.139        0.069      199.8
+86:        Time:        0.002        0.001      193.6
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.177        1.133
+86: Performance:     1240.555        0.019
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (147 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (8 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]:
@@ -205452,13 +205844,10 @@
 86: 
 86: Writing final coordinates.
 86: 
-86: NOTE: 10 % of the run time was spent in pair search,
-86:       you might want to increase nstlist (this has no effect on accuracy)
-86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.033        0.017      199.5
+86:        Time:        0.002        0.001      194.4
 86:                  (ns/day)    (hour/ns)
-86: Performance:       87.561        0.274
+86: Performance:     1337.225        0.018
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -205476,14 +205865,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.148        0.074      199.9
+86:        Time:        0.002        0.001      192.6
 86:                  (ns/day)    (hour/ns)
-86: Performance:       19.824        1.211
+86: Performance:     1605.994        0.015
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (103 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (8 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]:
@@ -205536,9 +205925,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.135        0.068      199.9
+86:        Time:        0.002        0.001      194.5
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.711        1.105
+86: Performance:     1366.591        0.018
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -205556,14 +205945,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.144        0.072      199.9
+86:        Time:        0.002        0.001      192.8
 86:                  (ns/day)    (hour/ns)
-86: Performance:       20.422        1.175
+86: Performance:     1647.658        0.015
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (152 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (8 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14
 86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15
@@ -205610,9 +205999,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.261        0.131      199.9
+86:        Time:        0.003        0.002      195.4
 86:                  (ns/day)    (hour/ns)
-86: Performance:       11.232        2.137
+86: Performance:      822.290        0.029
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -205630,14 +206019,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.141        0.070      199.8
+86:        Time:        0.002        0.001      193.6
 86:                  (ns/day)    (hour/ns)
-86: Performance:       20.855        1.151
+86: Performance:     1426.724        0.017
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (214 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (9 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]:
@@ -205682,9 +206071,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.150        0.075      199.9
+86:        Time:        0.003        0.001      195.5
 86:                  (ns/day)    (hour/ns)
-86: Performance:       19.538        1.228
+86: Performance:     1060.708        0.023
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -205702,14 +206091,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.139        0.070      199.8
+86:        Time:        0.002        0.001      193.1
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.067        1.139
+86: Performance:     1625.915        0.015
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (158 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17
 86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18
@@ -205756,9 +206145,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.151        0.076      199.9
+86:        Time:        0.002        0.001      194.6
 86:                  (ns/day)    (hour/ns)
-86: Performance:       19.396        1.237
+86: Performance:     1330.582        0.018
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -205776,14 +206165,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.144        0.072      199.9
+86:        Time:        0.002        0.001      193.0
 86:                  (ns/day)    (hour/ns)
-86: Performance:       20.419        1.175
+86: Performance:     1536.308        0.016
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (160 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]:
@@ -205828,9 +206217,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.260        0.130      199.9
+86:        Time:        0.003        0.002      194.4
 86:                  (ns/day)    (hour/ns)
-86: Performance:       11.288        2.126
+86: Performance:      962.894        0.025
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -205848,14 +206237,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.140        0.070      199.8
+86:        Time:        0.002        0.001      193.2
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.026        1.141
+86: Performance:     1456.750        0.016
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (213 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (8 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20
 86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21
@@ -205908,9 +206297,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.138        0.069      199.9
+86:        Time:        0.002        0.001      194.6
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.279        1.128
+86: Performance:     1453.656        0.017
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -205928,14 +206317,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.186        0.093      199.8
+86:        Time:        0.002        0.001      193.2
 86:                  (ns/day)    (hour/ns)
-86: Performance:       15.807        1.518
+86: Performance:     1665.926        0.014
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (175 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]:
@@ -205994,9 +206383,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.215        0.108      199.9
+86:        Time:        0.002        0.001      194.9
 86:                  (ns/day)    (hour/ns)
-86: Performance:       13.640        1.760
+86: Performance:     1281.588        0.019
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -206014,14 +206403,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.156        0.078      199.9
+86:        Time:        0.002        0.001      192.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:       18.850        1.273
+86: Performance:     1652.520        0.015
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (203 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]:
@@ -206072,9 +206461,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.141        0.070      199.9
+86:        Time:        0.002        0.001      191.8
 86:                  (ns/day)    (hour/ns)
-86: Performance:       20.895        1.149
+86: Performance:     1432.030        0.017
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -206092,14 +206481,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.155        0.077      199.8
+86:        Time:        0.002        0.001      192.9
 86:                  (ns/day)    (hour/ns)
-86: Performance:       18.976        1.265
+86: Performance:     1671.803        0.014
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (160 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24
 86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25
@@ -206156,9 +206545,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.168        0.084      199.9
+86:        Time:        0.002        0.001      194.8
 86:                  (ns/day)    (hour/ns)
-86: Performance:       17.460        1.375
+86: Performance:     1399.181        0.017
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -206176,14 +206565,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.176        0.088      199.9
+86:        Time:        0.002        0.001      193.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       16.715        1.436
+86: Performance:     1534.012        0.016
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (185 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]:
@@ -206244,9 +206633,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.170        0.085      199.9
+86:        Time:        0.002        0.001      194.6
 86:                  (ns/day)    (hour/ns)
-86: Performance:       17.251        1.391
+86: Performance:     1347.756        0.018
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -206264,14 +206653,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.181        0.091      199.9
+86:        Time:        0.002        0.001      193.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:       16.229        1.479
+86: Performance:     1471.714        0.016
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (189 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]:
@@ -206324,9 +206713,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.171        0.085      199.9
+86:        Time:        0.002        0.001      194.5
 86:                  (ns/day)    (hour/ns)
-86: Performance:       17.186        1.396
+86: Performance:     1351.897        0.018
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -206344,14 +206733,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.180        0.090      199.9
+86:        Time:        0.002        0.001      193.4
 86:                  (ns/day)    (hour/ns)
-86: Performance:       16.331        1.470
+86: Performance:     1401.728        0.017
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (188 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29
 86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30
@@ -206413,9 +206802,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.163        0.082      199.9
+86:        Time:        0.002        0.001      195.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       18.003        1.333
+86: Performance:     1186.784        0.020
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Can not increase nstlist because an NVE ensemble is used
 86: Using 1 MPI thread
@@ -206432,14 +206821,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.176        0.088      199.9
+86:        Time:        0.002        0.001      193.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       16.714        1.436
+86: Performance:     1424.085        0.017
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (515 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (290 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]:
@@ -206505,9 +206894,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.172        0.086      199.9
+86:        Time:        0.002        0.001      195.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       17.121        1.402
+86: Performance:     1154.101        0.021
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Can not increase nstlist because an NVE ensemble is used
 86: Using 1 MPI thread
@@ -206524,14 +206913,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.182        0.091      199.9
+86:        Time:        0.010        0.005      198.2
 86:                  (ns/day)    (hour/ns)
-86: Performance:       16.153        1.486
+86: Performance:      283.807        0.085
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (572 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (280 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33
 86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34
@@ -206591,9 +206980,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.088        0.044      199.8
+86:        Time:        0.002        0.001      194.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:       33.496        0.717
+86: Performance:     1210.333        0.020
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -206611,14 +207000,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.173        0.087      199.9
+86:        Time:        0.010        0.005      198.1
 86:                  (ns/day)    (hour/ns)
-86: Performance:       16.942        1.417
+86: Performance:      300.854        0.080
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (436 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (287 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]:
@@ -206680,9 +207069,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.236        0.118      199.9
+86:        Time:        0.008        0.004      197.8
 86:                  (ns/day)    (hour/ns)
-86: Performance:       12.429        1.931
+86: Performance:      361.558        0.066
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -206700,14 +207089,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.229        0.115      199.9
+86:        Time:        0.002        0.001      193.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:       12.802        1.875
+86: Performance:     1355.466        0.018
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (549 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (289 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]:
@@ -206761,9 +207150,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.016        0.008      198.9
+86:        Time:        0.002        0.001      186.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:      179.698        0.134
+86: Performance:     1117.872        0.021
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -206781,14 +207170,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.011        0.006      197.8
+86:        Time:        0.002        0.001      193.1
 86:                  (ns/day)    (hour/ns)
-86: Performance:      254.791        0.094
+86: Performance:     1417.206        0.017
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (402 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (285 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39
 86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40
@@ -206854,9 +207243,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.229        0.115      199.9
+86:        Time:        0.008        0.004      197.8
 86:                  (ns/day)    (hour/ns)
-86: Performance:       12.796        1.876
+86: Performance:      364.317        0.066
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -206874,14 +207263,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.238        0.119      199.9
+86:        Time:        0.002        0.001      192.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       12.314        1.949
+86: Performance:     1431.697        0.017
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (764 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (286 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]:
@@ -206949,9 +207338,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.225        0.113      199.9
+86:        Time:        0.002        0.001      194.0
 86:                  (ns/day)    (hour/ns)
-86: Performance:       13.048        1.839
+86: Performance:     1153.669        0.021
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -206969,14 +207358,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.243        0.121      199.9
+86:        Time:        0.002        0.001      193.2
 86:                  (ns/day)    (hour/ns)
-86: Performance:       12.105        1.983
+86: Performance:     1354.870        0.018
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (733 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (287 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]:
@@ -207038,9 +207427,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.027        0.014      199.3
+86:        Time:        0.002        0.001      193.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:      107.927        0.222
+86: Performance:     1171.661        0.020
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -207058,14 +207447,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.191        0.095      199.9
+86:        Time:        0.002        0.001      193.5
 86:                  (ns/day)    (hour/ns)
-86: Performance:       15.391        1.559
+86: Performance:     1299.703        0.018
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (572 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (287 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44
 86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45
@@ -207123,9 +207512,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.176        0.088      199.9
+86:        Time:        0.003        0.001      192.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       16.678        1.439
+86: Performance:     1121.535        0.021
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -207143,14 +207532,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.172        0.086      199.9
+86:        Time:        0.008        0.004      197.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       17.072        1.406
+86: Performance:      363.285        0.066
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (477 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (291 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47
 86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48
@@ -207206,9 +207595,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.187        0.094      199.9
+86:        Time:        0.009        0.004      197.9
 86:                  (ns/day)    (hour/ns)
-86: Performance:       15.706        1.528
+86: Performance:      336.405        0.071
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -207226,14 +207615,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.003        0.002      193.7
+86:        Time:        0.002        0.001      193.6
 86:                  (ns/day)    (hour/ns)
-86: Performance:      936.830        0.026
+86: Performance:     1299.155        0.018
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (386 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (293 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49
 86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50
@@ -207297,9 +207686,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.168        0.084      199.9
+86:        Time:        0.002        0.001      193.4
 86:                  (ns/day)    (hour/ns)
-86: Performance:       17.483        1.373
+86: Performance:     1205.124        0.020
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -207317,14 +207706,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.174        0.087      199.9
+86:        Time:        0.002        0.001      192.8
 86:                  (ns/day)    (hour/ns)
-86: Performance:       16.891        1.421
+86: Performance:     1425.403        0.017
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (476 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (288 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]:
@@ -207392,9 +207781,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.182        0.091      199.9
+86:        Time:        0.003        0.001      193.9
 86:                  (ns/day)    (hour/ns)
-86: Performance:       16.142        1.487
+86: Performance:     1133.295        0.021
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -207412,14 +207801,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.008        0.004      197.0
+86:        Time:        0.002        0.001      192.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:      360.142        0.067
+86: Performance:     1347.461        0.018
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (402 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (289 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]:
@@ -207479,9 +207868,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.223        0.111      199.9
+86:        Time:        0.003        0.001      192.0
 86:                  (ns/day)    (hour/ns)
-86: Performance:       13.174        1.822
+86: Performance:     1114.031        0.022
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -207499,14 +207888,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.244        0.122      199.9
+86:        Time:        0.008        0.004      197.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       12.011        1.998
+86: Performance:      386.002        0.062
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (649 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (289 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54
 86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55
@@ -207519,7 +207908,7 @@
 86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59
 86: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms)
-86: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (10021 ms total)
+86: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (3920 ms total)
 86: 
 86: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0
@@ -207570,9 +207959,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.125        0.063      199.8
+86:        Time:        0.001        0.001      192.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:       23.499        1.021
+86: Performance:     1905.535        0.013
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Can not increase nstlist because an NVE ensemble is used
 86: Using 1 MPI thread
@@ -207589,14 +207978,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.123        0.061      199.9
+86:        Time:        0.002        0.001      195.2
 86:                  (ns/day)    (hour/ns)
-86: Performance:       23.957        1.002
+86: Performance:     1381.919        0.017
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (135 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]:
@@ -207645,9 +208034,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.120        0.060      199.8
+86:        Time:        0.001        0.001      191.2
 86:                  (ns/day)    (hour/ns)
-86: Performance:       24.400        0.984
+86: Performance:     1926.992        0.012
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Can not increase nstlist because an NVE ensemble is used
 86: Using 1 MPI thread
@@ -207664,14 +208053,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.123        0.062      199.9
+86:        Time:        0.002        0.001      195.4
 86:                  (ns/day)    (hour/ns)
-86: Performance:       23.837        1.007
+86: Performance:     1402.685        0.017
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (133 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]:
@@ -207728,9 +208117,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.186        0.093      199.9
+86:        Time:        0.002        0.001      192.2
 86:                  (ns/day)    (hour/ns)
-86: Performance:       15.769        1.522
+86: Performance:     1705.591        0.014
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Can not increase nstlist because an NVE ensemble is used
 86: Using 1 MPI thread
@@ -207747,14 +208136,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.186        0.093      199.9
+86:        Time:        0.002        0.001      195.0
 86:                  (ns/day)    (hour/ns)
-86: Performance:       15.779        1.521
+86: Performance:     1422.441        0.017
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (198 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3
 86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4
@@ -207801,9 +208190,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.139        0.069      199.8
+86:        Time:        0.001        0.001      191.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.149        1.135
+86: Performance:     1940.344        0.012
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -207821,14 +208210,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.181        0.091      199.9
+86:        Time:        0.002        0.001      194.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:       16.197        1.482
+86: Performance:     1494.202        0.016
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (172 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]:
@@ -207873,9 +208262,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.202        0.101      199.9
+86:        Time:        0.001        0.001      190.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       14.530        1.652
+86: Performance:     1925.787        0.012
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -207893,14 +208282,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.167        0.084      199.9
+86:        Time:        0.002        0.001      193.9
 86:                  (ns/day)    (hour/ns)
-86: Performance:       17.589        1.364
+86: Performance:     1469.607        0.016
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (204 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]:
@@ -207953,9 +208342,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.187        0.093      199.9
+86:        Time:        0.001        0.001      191.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:       15.723        1.526
+86: Performance:     1926.390        0.012
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -207973,14 +208362,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.179        0.090      199.9
+86:        Time:        0.002        0.001      194.1
 86:                  (ns/day)    (hour/ns)
-86: Performance:       16.404        1.463
+86: Performance:     1414.602        0.017
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (201 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]:
@@ -208025,9 +208414,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.161        0.081      199.9
+86:        Time:        0.002        0.001      191.6
 86:                  (ns/day)    (hour/ns)
-86: Performance:       18.225        1.317
+86: Performance:     1869.112        0.013
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -208045,14 +208434,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.121        0.060      199.9
+86:        Time:        0.002        0.001      194.2
 86:                  (ns/day)    (hour/ns)
-86: Performance:       24.335        0.986
+86: Performance:     1346.872        0.018
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (160 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]:
@@ -208105,9 +208494,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.117        0.058      199.8
+86:        Time:        0.001        0.001      191.4
 86:                  (ns/day)    (hour/ns)
-86: Performance:       25.165        0.954
+86: Performance:     2003.445        0.012
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -208125,14 +208514,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.117        0.058      199.8
+86:        Time:        0.002        0.001      194.1
 86:                  (ns/day)    (hour/ns)
-86: Performance:       25.181        0.953
+86: Performance:     1468.206        0.016
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (130 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]:
@@ -208185,9 +208574,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.118        0.059      199.8
+86:        Time:        0.001        0.001      191.5
 86:                  (ns/day)    (hour/ns)
-86: Performance:       24.874        0.965
+86: Performance:     1986.647        0.012
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -208205,14 +208594,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.147        0.073      199.8
+86:        Time:        0.002        0.001      194.0
 86:                  (ns/day)    (hour/ns)
-86: Performance:       20.006        1.200
+86: Performance:     1351.007        0.018
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (145 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]:
@@ -208271,9 +208660,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.175        0.087      199.9
+86:        Time:        0.001        0.001      191.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       16.808        1.428
+86: Performance:     1950.790        0.012
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -208291,14 +208680,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.188        0.094      199.9
+86:        Time:        0.002        0.001      194.2
 86:                  (ns/day)    (hour/ns)
-86: Performance:       15.657        1.533
+86: Performance:     1429.041        0.017
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (200 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]:
@@ -208351,9 +208740,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.013        0.007      198.0
+86:        Time:        0.001        0.001      191.5
 86:                  (ns/day)    (hour/ns)
-86: Performance:      220.241        0.109
+86: Performance:     1902.592        0.013
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -208371,14 +208760,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.126        0.063      199.9
+86:        Time:        0.002        0.001      193.5
 86:                  (ns/day)    (hour/ns)
-86: Performance:       23.282        1.031
+86: Performance:     1453.313        0.017
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (79 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]:
@@ -208428,9 +208817,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.113        0.056      199.8
+86:        Time:        0.001        0.001      191.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:       26.002        0.923
+86: Performance:     1883.974        0.013
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -208448,14 +208837,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.183        0.092      199.9
+86:        Time:        0.002        0.001      193.8
 86:                  (ns/day)    (hour/ns)
-86: Performance:       16.009        1.499
+86: Performance:     1460.549        0.016
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (161 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]:
@@ -208505,9 +208894,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.168        0.084      199.8
+86:        Time:        0.002        0.001      190.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       17.440        1.376
+86: Performance:     1841.732        0.013
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -208525,14 +208914,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.184        0.092      199.9
+86:        Time:        0.002        0.001      193.6
 86:                  (ns/day)    (hour/ns)
-86: Performance:       15.920        1.508
+86: Performance:     1469.257        0.016
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (195 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]:
@@ -208590,9 +208979,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.140        0.070      199.8
+86:        Time:        0.001        0.001      187.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:       20.951        1.146
+86: Performance:     1902.005        0.013
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -208610,14 +208999,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.123        0.062      199.9
+86:        Time:        0.002        0.001      193.8
 86:                  (ns/day)    (hour/ns)
-86: Performance:       23.820        1.008
+86: Performance:     1449.210        0.017
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (150 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]:
@@ -208667,9 +209056,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.120        0.060      199.8
+86:        Time:        0.001        0.001      191.4
 86:                  (ns/day)    (hour/ns)
-86: Performance:       24.510        0.979
+86: Performance:     1899.073        0.013
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 86: 
@@ -208687,14 +209076,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.119        0.059      199.9
+86:        Time:        0.002        0.001      195.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:       24.716        0.971
+86: Performance:     1204.417        0.020
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (132 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (7 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]:
@@ -208752,9 +209141,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.137        0.069      199.8
+86:        Time:        0.002        0.001      191.8
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.396        1.122
+86: Performance:     1510.690        0.016
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Can not increase nstlist because an NVE ensemble is used
 86: Using 1 MPI thread
@@ -208771,14 +209160,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.149        0.074      199.9
+86:        Time:        0.008        0.004      198.5
 86:                  (ns/day)    (hour/ns)
-86: Performance:       19.760        1.215
+86: Performance:      344.745        0.070
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (474 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (296 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]:
@@ -208836,9 +209225,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.166        0.083      199.8
+86:        Time:        0.002        0.001      188.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:       17.725        1.354
+86: Performance:     1565.589        0.015
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Can not increase nstlist because an NVE ensemble is used
 86: Using 1 MPI thread
@@ -208855,14 +209244,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.143        0.071      199.9
+86:        Time:        0.008        0.004      197.6
 86:                  (ns/day)    (hour/ns)
-86: Performance:       20.587        1.166
+86: Performance:      356.846        0.067
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (695 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (294 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]:
@@ -208927,10 +209316,13 @@
 86: 
 86: Writing final coordinates.
 86: 
+86: NOTE: 11 % of the run time was spent in pair search,
+86:       you might want to increase nstlist (this has no effect on accuracy)
+86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.113        0.057      199.8
+86:        Time:        0.002        0.001      191.4
 86:                  (ns/day)    (hour/ns)
-86: Performance:       25.909        0.926
+86: Performance:     1508.101        0.016
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Can not increase nstlist because an NVE ensemble is used
 86: Using 1 MPI thread
@@ -208947,14 +209339,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.138        0.069      199.9
+86:        Time:        0.002        0.001      195.5
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.224        1.131
+86: Performance:     1250.374        0.019
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (492 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (293 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19
 86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20
@@ -209010,9 +209402,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.136        0.068      199.8
+86:        Time:        0.002        0.001      189.6
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.639        1.109
+86: Performance:     1586.147        0.015
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -209030,14 +209422,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.146        0.073      199.9
+86:        Time:        0.002        0.001      194.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:       20.045        1.197
+86: Performance:     1280.789        0.019
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (495 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (292 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]:
@@ -209091,9 +209483,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.188        0.094      199.9
+86:        Time:        0.002        0.001      191.8
 86:                  (ns/day)    (hour/ns)
-86: Performance:       15.654        1.533
+86: Performance:     1568.379        0.015
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -209111,14 +209503,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.141        0.070      199.9
+86:        Time:        0.009        0.004      197.0
 86:                  (ns/day)    (hour/ns)
-86: Performance:       20.885        1.149
+86: Performance:      332.987        0.072
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (555 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (293 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]:
@@ -209180,9 +209572,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.139        0.070      199.8
+86:        Time:        0.002        0.001      191.8
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.117        1.137
+86: Performance:     1559.249        0.015
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -209200,14 +209592,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.164        0.082      199.9
+86:        Time:        0.008        0.004      197.9
 86:                  (ns/day)    (hour/ns)
-86: Performance:       17.937        1.338
+86: Performance:      348.056        0.069
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (605 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (296 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]:
@@ -209261,9 +209653,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.132        0.066      199.8
+86:        Time:        0.002        0.001      191.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       22.227        1.080
+86: Performance:     1497.835        0.016
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -209281,14 +209673,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.140        0.070      199.9
+86:        Time:        0.008        0.004      197.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       20.952        1.145
+86: Performance:      376.772        0.064
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (549 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (293 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]:
@@ -209350,9 +209742,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.138        0.069      199.8
+86:        Time:        0.004        0.002      195.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.282        1.128
+86: Performance:      691.037        0.035
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -209369,18 +209761,15 @@
 86: 
 86: Writing final coordinates.
 86: 
-86: NOTE: 19 % of the run time was spent in pair search,
-86:       you might want to increase nstlist (this has no effect on accuracy)
-86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.334        0.167      199.9
+86:        Time:        0.002        0.001      194.6
 86:                  (ns/day)    (hour/ns)
-86: Performance:        8.803        2.726
+86: Performance:     1292.613        0.019
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (568 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (295 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]:
@@ -209442,9 +209831,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.127        0.063      199.8
+86:        Time:        0.002        0.001      189.2
 86:                  (ns/day)    (hour/ns)
-86: Performance:       23.189        1.035
+86: Performance:     1593.944        0.015
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -209462,14 +209851,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.136        0.068      199.9
+86:        Time:        0.004        0.002      196.1
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.606        1.111
+86: Performance:      643.807        0.037
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (466 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (289 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]:
@@ -209537,9 +209926,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.131        0.065      199.8
+86:        Time:        0.002        0.001      188.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       22.438        1.070
+86: Performance:     1680.009        0.014
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -209557,14 +209946,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.134        0.067      199.9
+86:        Time:        0.007        0.003      197.6
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.836        1.099
+86: Performance:      426.280        0.056
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (440 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (291 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]:
@@ -209626,9 +210015,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.131        0.065      199.8
+86:        Time:        0.002        0.001      191.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:       22.431        1.070
+86: Performance:     1553.744        0.015
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -209646,14 +210035,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.139        0.069      199.9
+86:        Time:        0.007        0.003      197.2
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.183        1.133
+86: Performance:      434.640        0.055
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (432 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (292 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]:
@@ -209712,9 +210101,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.127        0.063      199.8
+86:        Time:        0.002        0.001      189.3
 86:                  (ns/day)    (hour/ns)
-86: Performance:       23.140        1.037
+86: Performance:     1622.490        0.015
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -209732,14 +210121,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.134        0.067      199.9
+86:        Time:        0.004        0.002      196.5
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.895        1.096
+86: Performance:      651.294        0.037
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (427 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (295 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]:
@@ -209798,9 +210187,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.125        0.063      199.8
+86:        Time:        0.002        0.001      189.4
 86:                  (ns/day)    (hour/ns)
-86: Performance:       23.471        1.023
+86: Performance:     1565.191        0.015
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -209818,14 +210207,14 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.006        0.003      196.6
+86:        Time:        0.005        0.002      196.0
 86:                  (ns/day)    (hour/ns)
-86: Performance:      510.110        0.047
+86: Performance:      625.949        0.038
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (362 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (292 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]:
@@ -209891,13 +210280,10 @@
 86: 
 86: Writing final coordinates.
 86: 
-86: NOTE: 60 % of the run time was spent in pair search,
-86:       you might want to increase nstlist (this has no effect on accuracy)
-86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.080        0.040      199.7
+86:        Time:        0.002        0.001      189.1
 86:                  (ns/day)    (hour/ns)
-86: Performance:       36.588        0.656
+86: Performance:     1495.653        0.016
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -209914,18 +210300,15 @@
 86: 
 86: Writing final coordinates.
 86: 
-86: NOTE: 19 % of the run time was spent in pair search,
-86:       you might want to increase nstlist (this has no effect on accuracy)
-86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.328        0.164      199.9
+86:        Time:        0.005        0.002      196.1
 86:                  (ns/day)    (hour/ns)
-86: Performance:        8.949        2.682
+86: Performance:      599.105        0.040
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (644 ms)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (289 ms)
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31
 86: 
 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]:
@@ -209984,9 +210367,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.049        0.025      199.4
+86:        Time:        0.002        0.001      189.0
 86:                  (ns/day)    (hour/ns)
-86: Performance:       59.402        0.404
+86: Performance:     1545.946        0.016
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88
 86: 
@@ -210004,15 +210387,15 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.571        0.286      200.0
+86:        Time:        0.005        0.002      196.6
 86:                  (ns/day)    (hour/ns)
-86: Performance:        5.143        4.667
+86: Performance:      629.660        0.038
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (648 ms)
-86: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (10262 ms total)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (289 ms)
+86: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (4509 ms total)
 86: 
 86: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest
 86: [ RUN      ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0
@@ -210072,9 +210455,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.166        0.083      199.9
+86:        Time:        0.002        0.001      194.6
 86:                  (ns/day)    (hour/ns)
-86: Performance:       17.664        1.359
+86: Performance:     1294.786        0.019
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Can not increase nstlist because an NVE ensemble is used
 86: Using 1 MPI thread
@@ -210091,15 +210474,15 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.050        0.025      199.4
+86:        Time:        0.002        0.001      191.8
 86:                  (ns/day)    (hour/ns)
-86: Performance:       58.606        0.410
+86: Performance:     1494.564        0.016
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (120 ms)
-86: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (120 ms total)
+86: [       OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (8 ms)
+86: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (8 ms total)
 86: 
 86: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest
 86: [ RUN      ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0
@@ -210159,9 +210542,9 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.132        0.066      199.8
+86:        Time:        0.002        0.001      190.7
 86:                  (ns/day)    (hour/ns)
-86: Performance:       22.158        1.083
+86: Performance:     1677.722        0.014
 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 86: Can not increase nstlist because an NVE ensemble is used
 86: Using 1 MPI thread
@@ -210178,20 +210561,20 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.137        0.069      199.9
+86:        Time:        0.002        0.001      194.8
 86:                  (ns/day)    (hour/ns)
-86: Performance:       21.356        1.124
+86: Performance:     1252.917        0.019
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
 86: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 86: 
-86: [       OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (146 ms)
-86: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (146 ms total)
+86: [       OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (8 ms)
+86: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (8 ms total)
 86: 
 86: [----------] Global test environment tear-down
-86: [==========] 94 tests from 4 test suites ran. (20585 ms total)
+86: [==========] 94 tests from 4 test suites ran. (8481 ms total)
 86: [  PASSED  ] 94 tests.
-86/87 Test #86: MdrunSimulatorComparison ..................   Passed   20.61 sec
+86/87 Test #86: MdrunSimulatorComparison ..................   Passed    8.51 sec
 test 87
       Start 87: MdrunVirtualSiteTests
 
@@ -210259,24 +210642,24 @@
 87: 
 87: Dynamic load balancing report:
 87:  DLB was off during the run due to low measured imbalance.
-87:  Average load imbalance: 0.9%.
-87:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-87:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+87:  Average load imbalance: 1.1%.
+87:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+87:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 87: 
 87: 
-87: NOTE: 38 % of the run time was spent communicating energies,
+87: NOTE: 37 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.003        0.002      194.3
+87:        Time:        0.007        0.003      194.3
 87:                  (ns/day)    (hour/ns)
-87: Performance:      462.524        0.052
+87: Performance:      224.389        0.107
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: trr version: GMX_trn_file (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (272 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (18 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]:
@@ -210329,23 +210712,23 @@
 87: 
 87: Dynamic load balancing report:
 87:  DLB was off during the run due to low measured imbalance.
-87:  Average load imbalance: 2.9%.
-87:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
-87:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+87:  Average load imbalance: 5.9%.
+87:  The balanceable part of the MD step is 29%, load imbalance is computed from this.
+87:  Part of the total run time spent waiting due to load imbalance: 1.7%.
 87: 
 87: 
-87: NOTE: 34 % of the run time was spent communicating energies,
+87: NOTE: 28 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      191.7
+87:        Time:        0.006        0.003      192.7
 87:                  (ns/day)    (hour/ns)
-87: Performance:      675.537        0.036
+87: Performance:      272.392        0.088
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (46 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (16 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]:
@@ -210399,23 +210782,23 @@
 87: 
 87: Dynamic load balancing report:
 87:  DLB was off during the run due to low measured imbalance.
-87:  Average load imbalance: 4.3%.
-87:  The balanceable part of the MD step is 37%, load imbalance is computed from this.
-87:  Part of the total run time spent waiting due to load imbalance: 1.6%.
+87:  Average load imbalance: 2.8%.
+87:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+87:  Part of the total run time spent waiting due to load imbalance: 1.2%.
 87: 
 87: 
-87: NOTE: 26 % of the run time was spent communicating energies,
+87: NOTE: 27 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      189.8
+87:        Time:        0.003        0.002      182.7
 87:                  (ns/day)    (hour/ns)
-87: Performance:      881.246        0.027
+87: Performance:      423.708        0.057
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (388 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (13 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]:
@@ -210475,18 +210858,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 30 % of the run time was spent communicating energies,
+87: NOTE: 28 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      188.9
+87:        Time:        0.002        0.001      189.4
 87:                  (ns/day)    (hour/ns)
-87: Performance:      964.225        0.025
+87: Performance:      594.024        0.040
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (44 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (22 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]:
@@ -210546,18 +210929,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 29 % of the run time was spent communicating energies,
+87: NOTE: 27 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      187.8
+87:        Time:        0.002        0.001      189.8
 87:                  (ns/day)    (hour/ns)
-87: Performance:      963.370        0.025
+87: Performance:      648.730        0.037
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (90 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (20 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]:
@@ -210617,18 +211000,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 30 % of the run time was spent communicating energies,
+87: NOTE: 25 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      189.0
+87:        Time:        0.002        0.001      189.9
 87:                  (ns/day)    (hour/ns)
-87: Performance:      930.525        0.026
+87: Performance:      726.147        0.033
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (28 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (18 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]:
@@ -210693,18 +211076,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 29 % of the run time was spent communicating energies,
+87: NOTE: 25 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.001        0.001      188.7
+87:        Time:        0.002        0.001      190.7
 87:                  (ns/day)    (hour/ns)
-87: Performance:     1004.927        0.024
+87: Performance:      765.968        0.031
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (36 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (18 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]:
@@ -210769,18 +211152,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 29 % of the run time was spent communicating energies,
+87: NOTE: 25 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      187.9
+87:        Time:        0.002        0.001      190.8
 87:                  (ns/day)    (hour/ns)
-87: Performance:      929.729        0.026
+87: Performance:      764.890        0.031
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (392 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (17 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]:
@@ -210845,22 +211228,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 15 % of the run time was spent in domain decomposition,
-87:       0 % of the run time was spent in pair search,
-87:       you might want to increase nstlist (this has no effect on accuracy)
-87: 
-87: NOTE: 11 % of the run time was spent communicating energies,
+87: NOTE: 24 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.848        0.440      192.7
+87:        Time:        0.002        0.001      191.3
 87:                  (ns/day)    (hour/ns)
-87: Performance:        1.767       13.579
+87: Performance:      738.897        0.032
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (1156 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (17 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]:
@@ -210914,23 +211293,29 @@
 87: 
 87: Dynamic load balancing report:
 87:  DLB was off during the run due to low measured imbalance.
-87:  Average load imbalance: 1.5%.
+87:  Average load imbalance: 11.3%.
 87:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-87:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+87:  Part of the total run time spent waiting due to load imbalance: 5.0%.
 87: 
+87: NOTE: 5.0 % of the available CPU time was lost due to load imbalance
+87:       in the domain decomposition.
+87:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
+87:       You can also consider manually changing the decomposition (option -dd);
+87:       e.g. by using fewer domains along the box dimension in which there is
+87:       considerable inhomogeneity in the simulated system.
 87: 
-87: NOTE: 26 % of the run time was spent communicating energies,
+87: NOTE: 23 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      190.3
+87:        Time:        0.002        0.001      191.7
 87:                  (ns/day)    (hour/ns)
-87: Performance:      883.993        0.027
+87: Performance:      706.409        0.034
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (271 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (7 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]:
@@ -210983,23 +211368,29 @@
 87: 
 87: Dynamic load balancing report:
 87:  DLB was off during the run due to low measured imbalance.
-87:  Average load imbalance: 1.8%.
+87:  Average load imbalance: 11.1%.
 87:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-87:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+87:  Part of the total run time spent waiting due to load imbalance: 5.2%.
 87: 
+87: NOTE: 5.2 % of the available CPU time was lost due to load imbalance
+87:       in the domain decomposition.
+87:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
+87:       You can also consider manually changing the decomposition (option -dd);
+87:       e.g. by using fewer domains along the box dimension in which there is
+87:       considerable inhomogeneity in the simulated system.
 87: 
-87: NOTE: 27 % of the run time was spent communicating energies,
+87: NOTE: 30 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      188.9
+87:        Time:        0.003        0.001      193.0
 87:                  (ns/day)    (hour/ns)
-87: Performance:      818.134        0.029
+87: Performance:      535.637        0.045
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (35 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (7 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11
 87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12
@@ -211061,18 +211452,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 29 % of the run time was spent communicating energies,
+87: NOTE: 23 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      189.0
+87:        Time:        0.002        0.001      191.5
 87:                  (ns/day)    (hour/ns)
-87: Performance:      953.095        0.025
+87: Performance:      728.906        0.033
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (36 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (17 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]:
@@ -211132,18 +211523,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 29 % of the run time was spent communicating energies,
+87: NOTE: 25 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      189.1
+87:        Time:        0.002        0.001      190.6
 87:                  (ns/day)    (hour/ns)
-87: Performance:      916.664        0.026
+87: Performance:      721.728        0.033
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (43 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (17 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14
 87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15
@@ -211205,18 +211596,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 27 % of the run time was spent communicating energies,
+87: NOTE: 22 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      189.9
+87:        Time:        0.002        0.001      192.3
 87:                  (ns/day)    (hour/ns)
-87: Performance:      848.132        0.028
+87: Performance:      623.076        0.039
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (170 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (18 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]:
@@ -211276,18 +211667,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 27 % of the run time was spent communicating energies,
+87: NOTE: 24 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      189.3
+87:        Time:        0.002        0.001      191.5
 87:                  (ns/day)    (hour/ns)
-87: Performance:      859.644        0.028
+87: Performance:      670.744        0.036
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (42 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (17 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17
 87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18
@@ -211349,18 +211740,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 29 % of the run time was spent communicating energies,
+87: NOTE: 24 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      190.3
+87:        Time:        0.002        0.001      191.3
 87:                  (ns/day)    (hour/ns)
-87: Performance:      961.666        0.025
+87: Performance:      790.760        0.030
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (19 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (17 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]:
@@ -211420,18 +211811,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 29 % of the run time was spent communicating energies,
+87: NOTE: 21 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      189.1
+87:        Time:        0.002        0.001      192.3
 87:                  (ns/day)    (hour/ns)
-87: Performance:      911.031        0.026
+87: Performance:      695.191        0.035
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (43 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (17 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]:
@@ -211491,18 +211882,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 29 % of the run time was spent communicating energies,
+87: NOTE: 24 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.001        0.001      189.3
+87:        Time:        0.002        0.001      191.3
 87:                  (ns/day)    (hour/ns)
-87: Performance:      984.750        0.024
+87: Performance:      785.145        0.031
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (43 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (17 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21
 87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22
@@ -211574,18 +211965,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 28 % of the run time was spent communicating energies,
+87: NOTE: 24 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      190.2
+87:        Time:        0.002        0.001      192.1
 87:                  (ns/day)    (hour/ns)
-87: Performance:      941.267        0.025
+87: Performance:      781.757        0.031
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (47 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (27 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]:
@@ -211645,18 +212036,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 39 % of the run time was spent communicating energies,
+87: NOTE: 21 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.003        0.002      191.5
+87:        Time:        0.002        0.001      191.8
 87:                  (ns/day)    (hour/ns)
-87: Performance:      496.044        0.048
+87: Performance:      690.994        0.035
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (59 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (27 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]:
@@ -211716,18 +212107,18 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 29 % of the run time was spent communicating energies,
+87: NOTE: 24 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      189.8
+87:        Time:        0.002        0.001      191.9
 87:                  (ns/day)    (hour/ns)
-87: Performance:      952.260        0.025
+87: Performance:      764.263        0.031
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision)
 87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (303 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (27 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30
 87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31
@@ -211740,25 +212131,25 @@
 87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35
 87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms)
-87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (3575 ms total)
+87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (384 ms total)
 87: 
 87: [----------] Global test environment tear-down
-87: [==========] 37 tests from 2 test suites ran. (3584 ms total)
+87: [==========] 37 tests from 2 test suites ran. (399 ms total)
 87: [  PASSED  ] 37 tests.
-87/87 Test #87: MdrunVirtualSiteTests .....................   Passed    3.60 sec
+87/87 Test #87: MdrunVirtualSiteTests .....................   Passed    0.42 sec
 
 100% tests passed, 0 tests failed out of 87
 
 Label Time Summary:
-GTest              = 224.83 sec*proc (85 tests)
-IntegrationTest    = 109.44 sec*proc (28 tests)
-MpiTest            = 130.05 sec*proc (21 tests)
-QuickGpuTest       =  28.40 sec*proc (20 tests)
-SlowGpuTest        = 180.67 sec*proc (14 tests)
-SlowTest           = 110.49 sec*proc (13 tests)
-UnitTest           =   4.90 sec*proc (44 tests)
+GTest              = 162.63 sec*proc (85 tests)
+IntegrationTest    =  82.57 sec*proc (28 tests)
+MpiTest            =  83.84 sec*proc (21 tests)
+QuickGpuTest       =  18.68 sec*proc (20 tests)
+SlowGpuTest        = 128.63 sec*proc (14 tests)
+SlowTest           =  76.67 sec*proc (13 tests)
+UnitTest           =   3.39 sec*proc (44 tests)
 
-Total Test time (real) = 126.35 sec
+Total Test time (real) =  96.32 sec
 touch build-basic
 dh_testdir
 LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2024.4/build/mpi/lib /usr/bin/make -j12 -C build/mpi
@@ -211769,179 +212160,180 @@
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwlzh.c
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/eigensolver.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/tmpi_malloc.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractoption.cpp
+/usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/energyterm.cpp
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+/usr/bin/make  -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwlzh.c
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/atomic.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwt.c
-/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/coder.c
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/dict.c
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/eigensolver.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/mdrun.cpp
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/gmx.cpp
+[  0%] Built target release-version-info
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/atomic.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/legacymodules.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[  2%] Built target thread_mpi
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractsection.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwt.c
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/gmx_arpack.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/coder.c
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/basicoptions.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar_neuralnetworkcompute.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/fixpoint.c
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvaratoms.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffman.c
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/gmx_arpack.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[  2%] Built target thread_mpi
-/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color="
+[  2%] Built target gmx_objlib
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/dict.c
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractoption.cpp
+[  2%] Built target lmfit_objlib
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_abf.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/fixpoint.c
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/nonbonded_bench.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffman.c
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/behaviorcollection.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[  2%] Built target energyanalysis
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoption.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoptionmanager.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffmem.c
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/lz77.c
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/merge_sort.c
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/mtf.c
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[  2%] Built target mdrun_objlib
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/rle.c
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/tng_compress.c
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/sparsematrix.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/vals16.c
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/warnmalloc.c
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/options.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/widemuldiv.c
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/xtc2.c
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/energyterm.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsassigner.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_alb.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/mdrun.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractsection.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/gmx.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/basicoptions.cpp
+[  2%] Built target scanner
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/tng_io.c
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/legacymodules.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[  2%] Built target energyanalysis
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsection.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/sparsematrix.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/md5.c
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/nonbonded_bench.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_abf.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/behaviorcollection.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_alb.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoption.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[  2%] Built target gmx_objlib
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoptionmanager.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsvisitor.cpp
 [  2%] Built target linearalgebra
 /usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend
-[  2%] Built target mdrun_objlib
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color="
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 /usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/timeunitmanager.cpp
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/output.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[  2%] Built target scanner
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_restraint.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[  2%] Built target options
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_alchlambda.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_angles.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_apath.cpp
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-[  4%] Built target tng_io_obj
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_combination.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[  4%] Built target options
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_protein.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[  4%] Built target tng_io_obj
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvardeps.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvargrid.cpp
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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 [  4%] Built target pulling
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarparams.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color="
@@ -211949,7 +212341,6 @@
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 /usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color="
@@ -211978,18 +212370,17 @@
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/domdechelper.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/energydata.cpp
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+[  4%] Built target taskassignment
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-[  4%] Built target taskassignment
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/mttk.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/nosehooverchains.cpp
@@ -212053,8 +212444,8 @@
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreemdpwriter.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreeserializer.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreetransform.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/logger.cpp
 cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/logger.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/loggerbuilder.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/message_string_collector.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/mpiinfo.cpp
@@ -212824,48 +213215,48 @@
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color="
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color="
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/nbnxmsetuphelpers.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 95%] Built target gmx
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/interactions.cpp
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[ 95%] Built target gmx
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/topology.cpp
@@ -212884,9 +213275,9 @@
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color="
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color="
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color="
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 /usr/bin/make  -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build
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@@ -212894,12 +213285,12 @@
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/export_context.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/export_system.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/export_tprfile.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 /usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp/sessionresources.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/export_tprfile.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/pycontext.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/pysystem.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_resources.dir/cmake_clean_target.cmake
@@ -212915,6 +213306,7 @@
 /usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp
 /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp: In lambda function:
 /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp:131:26: warning: 'void pybind11::exception<type>::operator()(const char*) const [with type = gmxpy::Exception]' is deprecated: Please use py::set_error() instead (https://github.com/pybind/pybind11/pull/4772) [-Wdeprecated-declarations]
   131 |             baseException(message.c_str());
@@ -212930,25 +213322,24 @@
 /usr/include/pybind11/pybind11.h:2625:10: note: declared here
  2625 |     void operator()(const char *message) const { set_error(*this, message); }
       |          ^~~~~~~~
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/mpi_bindings.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_ensemblepotential.dir/cmake_clean_target.cmake
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_ensemblepotential.dir/link.txt --verbose=1
-/usr/bin/ar qc ../../../../lib/libgmxapi_extension_ensemblepotential.a CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o
-/usr/bin/ranlib ../../../../lib/libgmxapi_extension_ensemblepotential.a
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 97%] Built target gmxapi_extension_ensemblepotential
 /usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color="
+/usr/bin/ar qc ../../../../lib/libgmxapi_extension_ensemblepotential.a CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o
+/usr/bin/ranlib ../../../../lib/libgmxapi_extension_ensemblepotential.a
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 /usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -MF CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o.d -o CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp/nullpotential.cpp
+[ 97%] Built target gmxapi_extension_ensemblepotential
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/mpi_bindings.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/pycontext_create.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/mpi_gromacs_support.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_test.dir/cmake_clean_target.cmake
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_test.dir/link.txt --verbose=1
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/mpi_gromacs_support.cpp
 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_test.a CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o
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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
@@ -212987,9 +213378,9 @@
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color="
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 /usr/bin/make  -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/samples/argon-forces-integration.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/samples/methane-water-integration.cpp
@@ -213012,8 +213403,8 @@
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color="
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color="
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@@ -213022,132 +213413,131 @@
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/parser.cpp
-/usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/errhandler.cpp
-/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend
+/usr/bin/make  -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/tmpi_malloc.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/atomic.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/lock.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/pthreads.cpp
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color="
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-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend
+cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwlzh.c
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/errhandler.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/lmfit/lmmin.cpp
-/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build
+/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/tmpi_malloc.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
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-/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwlzh.c
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/atomic.cpp
+/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwt.c
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/lock.cpp
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/eigensolver.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar.cpp
+/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar_neuralnetworkcompute.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvaratoms.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwt.c
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractoption.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/energyterm.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/eigensolver.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/pthreads.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/gmx_arpack.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/basicoptions.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/coder.c
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/coder.c
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
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+/usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/mdrun.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/energyterm.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/dict.c
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/fixpoint.c
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/behaviorcollection.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffman.c
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/gmx_arpack.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffmem.c
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoption.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/lz77.c
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/merge_sort.c
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/mtf.c
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
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-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color="
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/rle.c
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
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-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/gmx.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/tng_compress.c
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoptionmanager.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/vals16.c
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/warnmalloc.c
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/widemuldiv.c
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/xtc2.c
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/xtc3.c
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/nonbonded_bench.cpp
 [  2%] Built target energyanalysis
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/legacymodules.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractsection.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/tng_io.c
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/basicoptions.cpp
+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-[  2%] Built target gmx_objlib
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/behaviorcollection.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/md5.c
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias.cpp
+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/mdrun.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoption.cpp
-[  2%] Built target mdrun_objlib
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvaratoms.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+[  2%] Built target gmx_objlib
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_abf.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+[  2%] Built target mdrun_objlib
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_alb.cpp
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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_meta.cpp
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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-[  6%] Built target tng_io_obj
+[  6%] Built target options
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_distances.cpp
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+[  8%] Built target tng_io_obj
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-[  8%] Built target options
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands_bias.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands_colvar.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvartypes.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarvalue.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/nr_jacobi.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp
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-[ 12%] Built target colvars_objlib
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-[ 14%] Built target pulling
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@@ -213210,28 +213599,30 @@
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color="
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidesimulationworkload.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidesimulationworkload.cpp
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/forceelement.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+[ 14%] Built target colvars_objlib
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/modularsimulator.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/mttk.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
@@ -213291,8 +213682,8 @@
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/init.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/inmemoryserializer.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/int64_to_int.cpp
-cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetree.cpp
+cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreemdpwriter.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreeserializer.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreetransform.cpp
@@ -214066,53 +214457,53 @@
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color="
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/integrator.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/interactions.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/molecules.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/nbnxmsetuphelpers.cpp
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particlesequencer.cpp
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
-[ 95%] Built target gmx
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/md.cpp
+/usr/bin/make  -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/simulationstate.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/topologyhelpers.cpp
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+[ 95%] Built target gmx
 cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp
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@@ -214129,17 +214520,17 @@
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color="
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+/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build
+make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'.
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-[  0%] Built target gmx_objlib
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/src/gtest-all.cc
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'.
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color="
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2024.4/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/spc2.top
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+[ 57%] Built target nblib
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+/usr/bin/make  -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color="
 [ 58%] Built target gmxapi_extension_resources
 /usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color="
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+/usr/bin/make  -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build
 Generating 1-4 interactions: fudge = 0.5
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+/usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build
 Number of degrees of freedom in T-Coupling group rest is 9.00
 The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 
@@ -214386,7 +214772,8 @@
 
 
 There were 2 NOTEs
-Setting the LD random seed to -33689665
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+Setting the LD random seed to -1112539490
 
 Generated 3 of the 3 non-bonded parameter combinations
 
@@ -214406,29 +214793,33 @@
 
 This run will generate roughly 0 Mb of data
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-/usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'.
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[ 58%] Built target methane-water-integration
+/usr/bin/make  -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 [ 58%] Built target gmxapi_extension_spc2_water_box
 [ 58%] Built target gmxapi_extension_ensemblepotential
+[ 58%] Built target argon-forces-integration
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1
 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o"
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 [ 58%] Built target gtest
 /usr/bin/make  -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/depend
-/usr/bin/make  -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest_main.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googlemock /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 /usr/bin/make  -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/src/gtest_main.cc
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 /usr/bin/make  -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/src/gmock-all.cc
@@ -214438,17 +214829,17 @@
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 [ 58%] Built target gtest_main
 /usr/bin/make  -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/depend
-/usr/bin/make  -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 /usr/bin/make  -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-/usr/bin/make  -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+/usr/bin/make  -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -MF CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o.d -o CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/tests/test_histogram.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_histogram-test.dir/link.txt --verbose=1
@@ -214506,102 +214897,95 @@
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend
 /usr/bin/make  -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend
 /usr/bin/make  -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend
+/usr/bin/make  -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend
+/usr/bin/make  -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend
+/usr/bin/make  -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/tests/mpitest.cpp
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+/usr/bin/make  -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+/usr/bin/make  -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvars.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/calcvir.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color="
@@ -214609,19 +214993,13 @@
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 59%] Built target nblib_test_infrastructure
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 /usr/bin/make  -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a
+[ 59%] Built target applied_forces-test
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+[ 59%] Built target nblib_test_infrastructure
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/exclusions.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/bias.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test  ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 59%] Built target applied_forces-test
 /usr/bin/make  -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color="
@@ -214658,15 +215042,21 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/mock_helptopic.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp
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 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test  ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 [ 59%] Built target nonbonded-fep-test
@@ -214677,12 +215067,12 @@
 /usr/bin/make  -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests/hashedmap.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestrunners.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test  ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1
+/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o"
+/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 59%] Built target qmmm_applied_forces-test
+[ 61%] Built target onlinehelp-test-shared
 /usr/bin/make  -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color="
@@ -214690,29 +215080,29 @@
 /usr/bin/make  -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests/haloexchange_mpi.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp: In function 'std::pair<float, float> gmx::test::{anonymous}::combineLJParams(real, real, real, real, LJCombinationRule)':
-/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp:186:80: note: parameter passing for argument of type 'std::pair<float, float>' when C++17 is enabled changed to match C++14 in GCC 10.1
-  186 |                                       const LJCombinationRule ljCombinationRule)
-      |                                                                                ^
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test  ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biassharing.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 61%] Built target onlinehelp-test-shared
+[ 61%] Built target testutils-test
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestrunners.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmebsplinetest.cpp
+/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp: In function 'std::pair<float, float> gmx::test::{anonymous}::combineLJParams(real, real, real, real, LJCombinationRule)':
+/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp:186:80: note: parameter passing for argument of type 'std::pair<float, float>' when C++17 is enabled changed to match C++14 in GCC 10.1
+  186 |                                       const LJCombinationRule ljCombinationRule)
+      |                                                                                ^
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test  ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[ 62%] Built target density_fitting_applied_forces-test
 /usr/bin/make  -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend
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@@ -214720,27 +215110,33 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1
-[ 61%] Built target colvars_applied_forces-test
+[ 62%] Built target qmmm_applied_forces-test
 /usr/bin/make  -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color="
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test  ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/clfftinitializer.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/position_restraints.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test  ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1
+/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o
+/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 62%] Built target density_fitting_applied_forces-test
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biassharing.cpp
+[ 63%] Built target mdrun_test_infrastructure
 /usr/bin/make  -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color="
@@ -214748,26 +215144,23 @@
 /usr/bin/make  -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests/cpuinfo.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/energyoutput.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test  ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/device_availability.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o
-[ 62%] Built target domdec-mpi-test
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/energydrifttracker.cpp
+[ 63%] Built target colvars_applied_forces-test
 /usr/bin/make  -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color="
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1
-/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test  ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/arrayrefwithpadding.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 63%] Built target mdrun_test_infrastructure
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 /usr/bin/make  -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/boxmatrix.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extensions.cpp.o -MF CMakeFiles/mdspan-test.dir/extensions.cpp.o.d -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/extensions.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test  ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 64%] Built target nbnxm-test
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/layouts.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fft/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/expanded.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1
-/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o"
-/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 64%] Built target mdrunutility-test-shared
+[ 63%] Built target fft-test
 /usr/bin/make  -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color="
@@ -214819,14 +215202,11 @@
 /usr/bin/make  -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/enerdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/enerdata.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/bitmask32.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 64%] Built target fft-test
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color="
@@ -214834,32 +215214,25 @@
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/bitmask32.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1
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+/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/freeenergyparameters.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 66%] Built target mdspan-test
+[ 66%] Built target listed_forces-test
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 66%] Built target hardware-test
+[ 66%] Built target onlinehelp-test
 /usr/bin/make  -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color="
@@ -214884,11 +215267,14 @@
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/exponentialdistribution.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 66%] Built target onlinehelp-test
+[ 66%] Built target mdspan-test
 /usr/bin/make  -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/tests/manager.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 66%] Built target restraintpotential-test
+[ 66%] Built target hardware-test
 /usr/bin/make  -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color="
@@ -214925,6 +215297,17 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/tables/tests/splinetable.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 /usr/bin/make  -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend
@@ -214932,38 +215315,28 @@
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 /usr/bin/make  -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrogtestdata.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/normaldistribution.cpp
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/enumerationhelpers.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 67%] Built target timing-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color="
@@ -214971,14 +215344,15 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 68%] Built target taskassignment-test
+[ 67%] Built target pbcutil-test
 /usr/bin/make  -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color="
@@ -214986,35 +215360,30 @@
 /usr/bin/make  -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/tests/pull.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/multipletimestepping.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 68%] Built target ewald-test
+[ 68%] Built target taskassignment-test
 /usr/bin/make  -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 [ 70%] Built target pull-test
 /usr/bin/make  -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend
@@ -215040,39 +215419,33 @@
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests/entropy.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/gausstransform.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/idef.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/listoflists.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/uniformintdistribution.cpp
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/editconf.cpp
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-[ 72%] Built target mdtypes-test
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test  ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/keyvaluetreetransform.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/idef.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[ 71%] Built target ewald-test
 /usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color="
@@ -215080,6 +215453,21 @@
 /usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[ 72%] Built target mdtypes-test
 /usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color="
@@ -215087,28 +215475,18 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 74%] Built target random-test
+[ 72%] Built target pdb2gmx1-test
 /usr/bin/make  -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/symtab.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/shake.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[ 74%] Built target gmxana-test
 /usr/bin/make  -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/matrix.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/builder.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/repeatingsection.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests/correlationdataset.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 75%] Built target pdb2gmx1-test
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 /usr/bin/make  -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 /usr/bin/make  -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 77%] Built target math-test
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/compressed_x_output.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 79%] Built target analysisdata-test-shared
+[ 79%] Built target options-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color="
@@ -215270,14 +215655,34 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/checkpoint.cpp
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+/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector<float, std::allocator<float> > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)':
+/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair<float, float>' when C++17 is enabled changed to match C++14 in GCC 10.1
+  169 | std::vector<real> SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints)
+      |                   ^~~~~~~~~~~~
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 80%] Built target options-test
+[ 80%] Built target mdlib-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color="
@@ -215285,36 +215690,26 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multiple_time_stepping.cpp
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-/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector<float, std::allocator<float> > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)':
-/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair<float, float>' when C++17 is enabled changed to match C++14 in GCC 10.1
-  169 | std::vector<real> SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints)
-      |                   ^~~~~~~~~~~~
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/readir.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/poscalc.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/trajectory_writing.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcdensitymap.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/solvate.cpp
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/dispersion_correction.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/requirements.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/setbothtime.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 80%] Built target mdrun-modules-test
+[ 80%] Built target tool-test
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@@ -215322,28 +215717,12 @@
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/minimize.cpp.o -MF CMakeFiles/minimize-test.dir/minimize.cpp.o.d -o CMakeFiles/minimize-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/minimize.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 81%] Built target mdlib-test
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/ewaldsurfaceterm.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcdensitymap.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/solvate.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/topdirs.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/exactcontinuation.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectioncollection.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/textreader.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/swapcoords.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_memory.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/topdirs.cpp
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color="
@@ -215351,9 +215730,38 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/nonbonded_bench.cpp
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[ 81%] Built target gmxpreprocess-test
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/constantacceleration.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 83%] Built target gmxpreprocess-test
+[ 81%] Built target mdrun-single-rank-algorithms-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color="
@@ -215361,15 +215769,8 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/tpitest.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcdensitymapheader.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/orires.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/normalmodes.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 83%] Built target minimize-test
+[ 81%] Built target minimize-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color="
@@ -215377,16 +215778,28 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/timecontrol.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 83%] Built target mdrun-single-rank-algorithms-test
+[ 81%] Built target coordinateio-test
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisim.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/rerun.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/termination.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 83%] Built target mdrun-tpi-test
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 84%] Built target utility-test
+[ 83%] Built target simd-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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@@ -215436,41 +215836,42 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisimtest.cpp
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+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/textwriter.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 84%] Built target mdrun-io-test
+[ 85%] Built target mdrun-test
+/usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color="
+[ 85%] Built target mdrun-io-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/pmetest.cpp
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-[ 85%] Built target mdrun-mpi-test
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color="
@@ -215478,9 +215879,12 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions.cpp
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 85%] Built target mdrun-multisim-test
+[ 87%] Built target mdrun-non-integrator-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color="
@@ -215488,11 +215892,9 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/simple_mdrun.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 87%] Built target simd-test
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisimtest.cpp
+[ 88%] Built target utility-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color="
@@ -215500,12 +215902,6 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/freeenergy.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 87%] Built target mdrun-mpi-pme-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color="
@@ -215513,14 +215909,13 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/pull.cpp
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+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 87%] Built target mdrun-multisim-replex-test
+[ 88%] Built target mdrun-multisim-replex-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color="
@@ -215528,13 +215923,10 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/pull_rotation.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 87%] Built target mdrun-coordination-basic-test
+[ 89%] Built target selection-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color="
@@ -215542,8 +215934,10 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/simulator.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 88%] Built target fileio-test
+[ 90%] Built target fileio-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/virtualsites.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_coupling.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 88%] Built target mdrun-non-integrator-test
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+[ 90%] Built target mdrun-coordination-basic-test
 /usr/bin/make  -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/restraint.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[ 90%] Built target mdrun-multisim-test
 /usr/bin/make  -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/DependInfo.cmake "--color="
@@ -215573,11 +215969,11 @@
 /usr/bin/make  -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/context.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 89%] Built target mdrun-test
+[ 90%] Built target mdrun-mpi-pme-test
 /usr/bin/make  -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color="
@@ -215586,34 +215982,40 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow/tests/workflow.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/status.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
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-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/stopsignaler.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/runner.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 93%] Built target workflow-details-test
+[ 93%] Built target mdrun-vsites-test
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color="
@@ -215641,17 +216038,9 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/tpr.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1
 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 93%] Built target mdrun-coordination-constraints-test
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/interactions.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 93%] Built target mdrun-rotation-test
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/particletype.cpp
+[ 93%] Built target mdrun-multisim-replex-equivalence-test
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color="
@@ -215659,8 +216048,6 @@
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/gmxcalculator.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 [ 93%] Built target mdrun-simulator-comparison-test
 /usr/bin/make  -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend
@@ -215670,6 +216057,8 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/bondtypes.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 /usr/bin/make  -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/setup.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/status.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/version.cpp
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+[ 93%] Built target mdrun-pull-test
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/gmxcalculator.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/traits.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinity.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/status.cpp
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-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test  ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test  ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/particletype.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 93%] Built target mdrun-pull-test
+[ 93%] Built target nblib-tpr-test
 /usr/bin/make  -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color="
@@ -215738,10 +216127,7 @@
 /usr/bin/make  -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/analysisdata.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/nbnxmsetup.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/helpers.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 93%] Built target nblib-util-test
 /usr/bin/make  -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color="
@@ -215749,94 +216135,105 @@
 /usr/bin/make  -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/moduletest.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinity.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test  ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[ 93%] Built target gmxapi-test
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1
+[ 93%] Built target nblib-util-test
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/listedtesthelpers.cpp
 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test  ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/stopsignaler.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
 [ 93%] Built target nblib-integrator-test
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 93%] Built target mdrunutility-test
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 [ 93%] Built target mdrunutility-mpi-test
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 94%] Built target nblib-integration-test
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+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
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 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/distance.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/calculator.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 94%] Built target gmxapi-test
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/conversions.cpp
+[ 93%] Built target mdrunutility-test
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/shiftforces.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/arraydata.cpp
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+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test  ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1
 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test  ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[ 94%] Built target nblib-integration-test
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/gyrate.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 [ 96%] Built target gmxapi-mpi-test
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 96%] Built target analysisdata-test
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/filenm.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/pargs.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test  ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[ 98%] Built target trajectoryanalysis-test
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test  ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[ 98%] Built target analysisdata-test
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1
 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test  ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
+cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test  ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 97%] Built target nblib-setup-test
+[100%] Built target nblib-setup-test
 /usr/bin/make  -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color="
@@ -215845,19 +216242,13 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'.
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 97%] Built target nblib-tests
+[100%] Built target nblib-tests
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[100%] Built target commandline-test
 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1
 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test  ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 97%] Built target nblib-listed-forces-test
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test  ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
-cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test  ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 97%] Built target commandline-test
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[100%] Built target trajectoryanalysis-test
+[100%] Built target nblib-listed-forces-test
 /usr/bin/make  -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/CMakeFiles/tests.dir/DependInfo.cmake "--color="
@@ -215926,7 +216317,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to -29934721
+1: Setting the LD random seed to -570721498
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -215951,8 +216342,8 @@
 1:                Core t (s)   Wall t (s)        (%)
 1:        Time:        0.002        0.001      192.8
 1:                  (ns/day)    (hour/ns)
-1: Performance:      432.193        0.056
-1: [       OK ] GmxApiTest.ApiRunnerRestrainedMD (164 ms)
+1: Performance:      443.292        0.054
+1: [       OK ] GmxApiTest.ApiRunnerRestrainedMD (176 ms)
 1: [ RUN      ] GmxApiTest.RunnerBasicMD
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -215984,7 +216375,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to 1894776383
+1: Setting the LD random seed to 724925247
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -216007,10 +216398,10 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.001        0.001      187.0
+1:        Time:        0.001        0.001      187.7
 1:                  (ns/day)    (hour/ns)
-1: Performance:      782.087        0.031
-1: [       OK ] GmxApiTest.RunnerBasicMD (151 ms)
+1: Performance:      821.101        0.029
+1: [       OK ] GmxApiTest.RunnerBasicMD (146 ms)
 1: [ RUN      ] GmxApiTest.RunnerReinitialize
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -216046,7 +216437,7 @@
 1: 
 1: Received the remote INT/TERM signal, stopping within 200 steps
 1: 
-1: Setting the LD random seed to -268454275
+1: Setting the LD random seed to 995868666
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -216068,10 +216459,13 @@
 1: 
 1: Writing final coordinates.
 1: 
+1: NOTE: 14 % of the run time was spent in pair search,
+1:       you might want to increase nstlist (this has no effect on accuracy)
+1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.002        0.001      191.8
+1:        Time:        0.002        0.001      192.8
 1:                  (ns/day)    (hour/ns)
-1: Performance:     3539.787        0.007
+1: Performance:     3123.910        0.008
 1: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183
 1: 
@@ -216089,10 +216483,10 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.002        0.001      192.1
+1:        Time:        0.002        0.001      189.3
 1:                  (ns/day)    (hour/ns)
-1: Performance:     3258.839        0.007
-1: [       OK ] GmxApiTest.RunnerReinitialize (153 ms)
+1: Performance:     3518.836        0.007
+1: [       OK ] GmxApiTest.RunnerReinitialize (148 ms)
 1: [ RUN      ] GmxApiTest.RunnerChainedMD
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -216124,7 +216518,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to 1974459550
+1: Setting the LD random seed to 903741375
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -216147,9 +216541,9 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.001        0.001      187.3
+1:        Time:        0.001        0.001      187.7
 1:                  (ns/day)    (hour/ns)
-1: Performance:      813.862        0.029
+1: Performance:      844.953        0.028
 1: trr version: GMX_trn_file (single precision)
 1: 
 1: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -216188,11 +216582,11 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.001        0.001      191.3
+1:        Time:        0.001        0.001      192.1
 1:                  (ns/day)    (hour/ns)
-1: Performance:      836.630        0.029
+1: Performance:      885.474        0.027
 1: 
-1: [       OK ] GmxApiTest.RunnerChainedMD (150 ms)
+1: [       OK ] GmxApiTest.RunnerChainedMD (146 ms)
 1: [ RUN      ] GmxApiTest.Status
 1: [       OK ] GmxApiTest.Status (0 ms)
 1: [ RUN      ] GmxApiTest.ApiRunnerStopSignalClient
@@ -216226,7 +216620,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 4 steps,      0.0 ps.
-1: Setting the LD random seed to 2079260671
+1: Setting the LD random seed to -159449153
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -216248,13 +216642,13 @@
 1: 
 1: Writing final coordinates.
 1: 
-1: NOTE: 12 % of the run time was spent in pair search,
+1: NOTE: 15 % of the run time was spent in pair search,
 1:       you might want to increase nstlist (this has no effect on accuracy)
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.001        0.001      188.8
+1:        Time:        0.002        0.001      190.9
 1:                  (ns/day)    (hour/ns)
-1: Performance:     1221.589        0.020
+1: Performance:      997.729        0.024
 1: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps
 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1
@@ -216271,11 +216665,14 @@
 1: starting mdrun 'Water and methane'
 1: 4 steps,      0.0 ps.
 1: 
+1: NOTE: 11 % of the run time was spent in pair search,
+1:       you might want to increase nstlist (this has no effect on accuracy)
+1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.001        0.001      186.8
+1:        Time:        0.001        0.001      188.2
 1:                  (ns/day)    (hour/ns)
-1: Performance:      610.163        0.039
-1: [       OK ] GmxApiTest.ApiRunnerStopSignalClient (153 ms)
+1: Performance:      521.776        0.046
+1: [       OK ] GmxApiTest.ApiRunnerStopSignalClient (149 ms)
 1: [ RUN      ] GmxApiTest.SystemConstruction
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -216294,7 +216691,7 @@
 1: 
 1: 
 1: There were 2 NOTEs
-1: Setting the LD random seed to 1878917103
+1: Setting the LD random seed to 937905967
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -216313,17 +216710,17 @@
 1: Note that mdrun will redetermine rlist based on the actual pair-list setup
 1: 
 1: This run will generate roughly 0 Mb of data
-1: [       OK ] GmxApiTest.SystemConstruction (141 ms)
+1: [       OK ] GmxApiTest.SystemConstruction (140 ms)
 1: [ RUN      ] GmxApiTest.SaneVersionComparisons
 1: [       OK ] GmxApiTest.SaneVersionComparisons (0 ms)
 1: [ RUN      ] GmxApiTest.VersionNamed0_1_Features
 1: [       OK ] GmxApiTest.VersionNamed0_1_Features (0 ms)
-1: [----------] 9 tests from GmxApiTest (914 ms total)
+1: [----------] 9 tests from GmxApiTest (909 ms total)
 1: 
 1: [----------] Global test environment tear-down
-1: [==========] 9 tests from 1 test suite ran. (918 ms total)
+1: [==========] 9 tests from 1 test suite ran. (914 ms total)
 1: [  PASSED  ] 9 tests.
- 1/91 Test  #1: GmxapiExternalInterfaceTests .................   Passed    1.00 sec
+ 1/91 Test  #1: GmxapiExternalInterfaceTests .................   Passed    1.01 sec
 test 2
       Start  2: GmxapiMpiTests
 
@@ -216334,16 +216731,16 @@
 2: [----------] Global test environment set-up.
 2: [----------] 13 tests from GmxApiTest
 2: [ RUN      ] GmxApiTest.AllContext
-2: [       OK ] GmxApiTest.AllContext (10 ms)
+2: [       OK ] GmxApiTest.AllContext (11 ms)
 2: [ RUN      ] GmxApiTest.NullContext
 2: [       OK ] GmxApiTest.NullContext (0 ms)
 2: [ RUN      ] GmxApiTest.MpiWorldContext
-2: [       OK ] GmxApiTest.MpiWorldContext (9 ms)
+2: [       OK ] GmxApiTest.MpiWorldContext (10 ms)
 2: [ RUN      ] GmxApiTest.MpiSplitContext
-2: [       OK ] GmxApiTest.MpiSplitContext (8 ms)
+2: [       OK ] GmxApiTest.MpiSplitContext (9 ms)
 2: [ RUN      ] GmxApiTest.ApiRunnerRestrainedMD
-2: Setting the LD random seed to -682037270
-2: Setting the LD random seed to -105906241
+2: Setting the LD random seed to 1811623924
+2: Setting the LD random seed to -335719073
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: Generating 1-4 interactions: fudge = 0.5
@@ -216357,12 +216754,6 @@
 2: 
 2: Excluding 3 bonded neighbours molecule type 'methane'
 2: 
-2: Generated 331705 of the 331705 1-4 parameter combinations
-2: 
-2: Excluding 2 bonded neighbours molecule type 'SOL'
-2: 
-2: Excluding 3 bonded neighbours molecule type 'methane'
-2: 
 2: NOTE 1 [file spc_and_methane.top, line 33]:
 2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
 2:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
@@ -216389,6 +216780,12 @@
 2: 
 2: This run will generate roughly 0 Mb of data
 2: 
+2: Generated 331705 of the 331705 1-4 parameter combinations
+2: 
+2: Excluding 2 bonded neighbours molecule type 'SOL'
+2: 
+2: Excluding 3 bonded neighbours molecule type 'methane'
+2: 
 2: NOTE 1 [file spc_and_methane.top, line 33]:
 2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
 2:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
@@ -216430,25 +216827,23 @@
 2: 
 2: Writing final coordinates.
 2: 
-2: NOTE: 30 % of the run time was spent communicating energies,
+2: NOTE: 31 % of the run time was spent communicating energies,
 2:       you might want to increase some nst* mdp options
 2: 
 2:                Core t (s)   Wall t (s)        (%)
-2:        Time:        0.003        0.001      373.4
+2:        Time:        0.003        0.001      375.1
 2:                  (ns/day)    (hour/ns)
-2: Performance:      651.140        0.037
-2: [       OK ] GmxApiTest.ApiRunnerRestrainedMD (190 ms)
+2: Performance:      662.413        0.036
+2: [       OK ] GmxApiTest.ApiRunnerRestrainedMD (186 ms)
 2: [ RUN      ] GmxApiTest.RunnerBasicMD
-2: Setting the LD random seed to 1734344175
-2: Setting the LD random seed to 1869639679
+2: Setting the LD random seed to 768709551
+2: Setting the LD random seed to -599261186
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
-2: Generating 1-4 interactions: fudge = 0.5
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: Generating 1-4 interactions: fudge = 0.5
-2: 
-2: Generated 331705 of the 331705 1-4 parameter combinations
+2: Generating 1-4 interactions: fudge = 0.5
 2: 
 2: Generated 331705 of the 331705 1-4 parameter combinations
 2: 
@@ -216456,6 +216851,8 @@
 2: 
 2: Excluding 3 bonded neighbours molecule type 'methane'
 2: 
+2: Generated 331705 of the 331705 1-4 parameter combinations
+2: 
 2: Excluding 2 bonded neighbours molecule type 'SOL'
 2: 
 2: Excluding 3 bonded neighbours molecule type 'methane'
@@ -216468,15 +216865,7 @@
 2: 
 2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
-2: NOTE 1 [file spc_and_methane.top, line 33]:
-2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
-2:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
-2:   the time step of 2.0e-03 ps.
-2:   Maybe you forgot to change the constraints mdp option.
-2: 
-2: 
 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -216494,6 +216883,14 @@
 2: 
 2: This run will generate roughly 0 Mb of data
 2: 
+2: NOTE 1 [file spc_and_methane.top, line 33]:
+2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
+2:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
+2:   the time step of 2.0e-03 ps.
+2:   Maybe you forgot to change the constraints mdp option.
+2: 
+2: Number of degrees of freedom in T-Coupling group System is 18.00
+2: 
 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]:
@@ -216502,8 +216899,6 @@
 2: 
 2: 
 2: 
-2: There were 2 NOTEs
-2: 
 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
 2: 
 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
@@ -216511,6 +216906,8 @@
 2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
 2: This run will generate roughly 0 Mb of data
+2: 
+2: There were 2 NOTEs
 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183
 2: 
@@ -216531,19 +216928,19 @@
 2:       you might want to increase some nst* mdp options
 2: 
 2:                Core t (s)   Wall t (s)        (%)
-2:        Time:        0.003        0.001      370.3
+2:        Time:        0.002        0.001      371.7
 2:                  (ns/day)    (hour/ns)
-2: Performance:      748.059        0.032
-2: [       OK ] GmxApiTest.RunnerBasicMD (160 ms)
+2: Performance:      766.005        0.031
+2: [       OK ] GmxApiTest.RunnerBasicMD (156 ms)
 2: [ RUN      ] GmxApiTest.RunnerReinitialize
-2: Setting the LD random seed to -1655734533
-2: Setting the LD random seed to -105938963
+2: Setting the LD random seed to -918568963
+2: Setting the LD random seed to -4329921
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
+2: Generating 1-4 interactions: fudge = 0.5
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: Generating 1-4 interactions: fudge = 0.5
-2: Generating 1-4 interactions: fudge = 0.5
 2: 
 2: Generated 331705 of the 331705 1-4 parameter combinations
 2: 
@@ -216565,8 +216962,6 @@
 2: 
 2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
-2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
 2:   You might want to consider using PME electrostatics.
@@ -216575,14 +216970,6 @@
 2: 
 2: There were 2 NOTEs
 2: 
-2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
-2: 
-2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
-2: 
-2: Note that mdrun will redetermine rlist based on the actual pair-list setup
-2: 
-2: This run will generate roughly 0 Mb of data
-2: 
 2: NOTE 1 [file spc_and_methane.top, line 33]:
 2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
 2:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
@@ -216591,8 +216978,6 @@
 2: 
 2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
-2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
 2:   You might want to consider using PME electrostatics.
@@ -216601,6 +216986,18 @@
 2: 
 2: There were 2 NOTEs
 2: 
+2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+2: 
+2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
+2: 
+2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
+2: 
+2: Note that mdrun will redetermine rlist based on the actual pair-list setup
+2: 
+2: This run will generate roughly 0 Mb of data
+2: 
+2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+2: 
 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
 2: 
 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
@@ -216632,13 +217029,10 @@
 2: 
 2: Writing final coordinates.
 2: 
-2: NOTE: 19 % of the run time was spent communicating energies,
-2:       you might want to increase some nst* mdp options
-2: 
 2:                Core t (s)   Wall t (s)        (%)
-2:        Time:        0.004        0.001      382.4
+2:        Time:        0.427        0.107      399.8
 2:                  (ns/day)    (hour/ns)
-2: Performance:     3050.501        0.008
+2: Performance:       33.146        0.724
 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183
 2: 
@@ -216655,23 +217049,20 @@
 2: 
 2: Writing final coordinates.
 2: 
-2: NOTE: 21 % of the run time was spent communicating energies,
-2:       you might want to increase some nst* mdp options
-2: 
 2:                Core t (s)   Wall t (s)        (%)
-2:        Time:        0.005        0.001      382.1
+2:        Time:        0.430        0.108      399.7
 2:                  (ns/day)    (hour/ns)
-2: Performance:     2904.742        0.008
-2: [       OK ] GmxApiTest.RunnerReinitialize (165 ms)
+2: Performance:       32.931        0.729
+2: [       OK ] GmxApiTest.RunnerReinitialize (382 ms)
 2: [ RUN      ] GmxApiTest.RunnerChainedMD
-2: Setting the LD random seed to 2011954159
-2: Setting the LD random seed to -5537939
+2: Setting the LD random seed to -6342918
+2: Setting the LD random seed to 2147417652
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
-2: Generating 1-4 interactions: fudge = 0.5
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: Generating 1-4 interactions: fudge = 0.5
+2: Generating 1-4 interactions: fudge = 0.5
 2: 
 2: Generated 331705 of the 331705 1-4 parameter combinations
 2: 
@@ -216695,14 +217086,6 @@
 2: 
 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 2: 
-2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
-2: 
-2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
-2: 
-2: Note that mdrun will redetermine rlist based on the actual pair-list setup
-2: 
-2: This run will generate roughly 0 Mb of data
-2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
 2:   You might want to consider using PME electrostatics.
@@ -216711,6 +217094,14 @@
 2: 
 2: There were 2 NOTEs
 2: 
+2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
+2: 
+2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
+2: 
+2: Note that mdrun will redetermine rlist based on the actual pair-list setup
+2: 
+2: This run will generate roughly 0 Mb of data
+2: 
 2: NOTE 1 [file spc_and_methane.top, line 33]:
 2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
 2:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
@@ -216719,8 +217110,6 @@
 2: 
 2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
-2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
 2:   You might want to consider using PME electrostatics.
@@ -216729,6 +217118,8 @@
 2: 
 2: There were 2 NOTEs
 2: 
+2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+2: 
 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
 2: 
 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
@@ -216752,16 +217143,16 @@
 2: 
 2: Writing final coordinates.
 2: 
-2: NOTE: 32 % of the run time was spent communicating energies,
+2: NOTE: 33 % of the run time was spent communicating energies,
 2:       you might want to increase some nst* mdp options
 2: 
 2:                Core t (s)   Wall t (s)        (%)
-2:        Time:        0.003        0.001      371.3
+2:        Time:        0.002        0.001      370.8
 2:                  (ns/day)    (hour/ns)
-2: Performance:      740.494        0.032
-2: trr version: GMX_trn_file (single precision)
+2: Performance:      751.767        0.032
 2: trr version: GMX_trn_file (single precision)
 2: 
+2: trr version: GMX_trn_file (single precision)
 2: 
 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -216821,17 +217212,17 @@
 2:       you might want to increase some nst* mdp options
 2: 
 2:                Core t (s)   Wall t (s)        (%)
-2:        Time:        0.002        0.001      376.4
+2:        Time:        0.002        0.001      374.8
 2:                  (ns/day)    (hour/ns)
-2: Performance:      832.856        0.029
+2: Performance:      823.170        0.029
 2: 
 2: 
-2: [       OK ] GmxApiTest.RunnerChainedMD (161 ms)
+2: [       OK ] GmxApiTest.RunnerChainedMD (155 ms)
 2: [ RUN      ] GmxApiTest.Status
-2: [       OK ] GmxApiTest.Status (0 ms)
+2: [       OK ] GmxApiTest.Status (2 ms)
 2: [ RUN      ] GmxApiTest.ApiRunnerStopSignalClient
-2: Setting the LD random seed to -2081423433
-2: Setting the LD random seed to 1870606335
+2: Setting the LD random seed to -19617
+2: Setting the LD random seed to -474153985
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: Generating 1-4 interactions: fudge = 0.5
@@ -216861,14 +217252,6 @@
 2: 
 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 2: 
-2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]:
-2:   You are using a plain Coulomb cut-off, which might produce artifacts.
-2:   You might want to consider using PME electrostatics.
-2: 
-2: 
-2: 
-2: There were 2 NOTEs
-2: 
 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
 2: 
 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
@@ -216877,6 +217260,14 @@
 2: 
 2: This run will generate roughly 0 Mb of data
 2: 
+2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]:
+2:   You are using a plain Coulomb cut-off, which might produce artifacts.
+2:   You might want to consider using PME electrostatics.
+2: 
+2: 
+2: 
+2: There were 2 NOTEs
+2: 
 2: NOTE 1 [file spc_and_methane.top, line 33]:
 2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
 2:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
@@ -216887,12 +217278,6 @@
 2: 
 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 2: 
-2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
-2: 
-2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
-2: 
-2: Note that mdrun will redetermine rlist based on the actual pair-list setup
-2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
 2:   You might want to consider using PME electrostatics.
@@ -216901,6 +217286,12 @@
 2: 
 2: There were 2 NOTEs
 2: 
+2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
+2: 
+2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
+2: 
+2: Note that mdrun will redetermine rlist based on the actual pair-list setup
+2: 
 2: This run will generate roughly 0 Mb of data
 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1
@@ -216921,22 +217312,22 @@
 2: 
 2: Dynamic load balancing report:
 2:  DLB was off during the run due to low measured imbalance.
-2:  Average load imbalance: 15.6%.
+2:  Average load imbalance: 14.1%.
 2:  The balanceable part of the MD step is 12%, load imbalance is computed from this.
-2:  Part of the total run time spent waiting due to load imbalance: 1.9%.
+2:  Part of the total run time spent waiting due to load imbalance: 1.6%.
 2: 
 2: 
-2: NOTE: 18 % of the run time was spent in domain decomposition,
-2:       7 % of the run time was spent in pair search,
+2: NOTE: 19 % of the run time was spent in domain decomposition,
+2:       8 % of the run time was spent in pair search,
 2:       you might want to increase nstlist (this has no effect on accuracy)
 2: 
-2: NOTE: 25 % of the run time was spent communicating energies,
+2: NOTE: 26 % of the run time was spent communicating energies,
 2:       you might want to increase some nst* mdp options
 2: 
 2:                Core t (s)   Wall t (s)        (%)
-2:        Time:        0.003        0.001      376.9
+2:        Time:        0.004        0.001      378.2
 2:                  (ns/day)    (hour/ns)
-2: Performance:      930.689        0.026
+2: Performance:      876.627        0.027
 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 2: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps
 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1
@@ -216956,26 +217347,26 @@
 2: 
 2: Dynamic load balancing report:
 2:  DLB was off during the run due to low measured imbalance.
-2:  Average load imbalance: 15.4%.
+2:  Average load imbalance: 16.6%.
 2:  The balanceable part of the MD step is 10%, load imbalance is computed from this.
-2:  Part of the total run time spent waiting due to load imbalance: 1.6%.
+2:  Part of the total run time spent waiting due to load imbalance: 1.7%.
 2: 
 2: 
-2: NOTE: 18 % of the run time was spent in domain decomposition,
-2:       5 % of the run time was spent in pair search,
+2: NOTE: 13 % of the run time was spent in domain decomposition,
+2:       6 % of the run time was spent in pair search,
 2:       you might want to increase nstlist (this has no effect on accuracy)
 2: 
-2: NOTE: 28 % of the run time was spent communicating energies,
+2: NOTE: 30 % of the run time was spent communicating energies,
 2:       you might want to increase some nst* mdp options
 2: 
 2:                Core t (s)   Wall t (s)        (%)
-2:        Time:        0.003        0.001      372.2
+2:        Time:        0.003        0.001      371.1
 2:                  (ns/day)    (hour/ns)
-2: Performance:      441.471        0.054
-2: [       OK ] GmxApiTest.ApiRunnerStopSignalClient (166 ms)
+2: Performance:      489.142        0.049
+2: [       OK ] GmxApiTest.ApiRunnerStopSignalClient (162 ms)
 2: [ RUN      ] GmxApiTest.SystemConstruction
-2: Setting the LD random seed to -206311477
-2: Setting the LD random seed to 2111291386
+2: Setting the LD random seed to -1096339953
+2: Setting the LD random seed to -805995585
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: 
@@ -217005,13 +217396,15 @@
 2: 
 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 2: 
-2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]:
-2:   You are using a plain Coulomb cut-off, which might produce artifacts.
-2:   You might want to consider using PME electrostatics.
+2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
+2: 
+2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
 2: 
+2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
+2: This run will generate roughly 0 Mb of data
 2: 
-2: There were 2 NOTEs
+2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 2: 
 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
 2: 
@@ -217021,6 +217414,14 @@
 2: 
 2: This run will generate roughly 0 Mb of data
 2: 
+2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]:
+2:   You are using a plain Coulomb cut-off, which might produce artifacts.
+2:   You might want to consider using PME electrostatics.
+2: 
+2: 
+2: 
+2: There were 2 NOTEs
+2: 
 2: NOTE 1 [file spc_and_methane.top, line 33]:
 2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
 2:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
@@ -217029,8 +217430,6 @@
 2: 
 2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
-2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
 2:   You might want to consider using PME electrostatics.
@@ -217038,25 +217437,17 @@
 2: 
 2: 
 2: There were 2 NOTEs
-2: 
-2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
-2: 
-2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
-2: 
-2: Note that mdrun will redetermine rlist based on the actual pair-list setup
-2: 
-2: This run will generate roughly 0 Mb of data
-2: [       OK ] GmxApiTest.SystemConstruction (148 ms)
+2: [       OK ] GmxApiTest.SystemConstruction (145 ms)
 2: [ RUN      ] GmxApiTest.SaneVersionComparisons
 2: [       OK ] GmxApiTest.SaneVersionComparisons (0 ms)
 2: [ RUN      ] GmxApiTest.VersionNamed0_1_Features
 2: [       OK ] GmxApiTest.VersionNamed0_1_Features (0 ms)
-2: [----------] 13 tests from GmxApiTest (1023 ms total)
+2: [----------] 13 tests from GmxApiTest (1223 ms total)
 2: 
 2: [----------] Global test environment tear-down
-2: [==========] 13 tests from 1 test suite ran. (1035 ms total)
+2: [==========] 13 tests from 1 test suite ran. (1236 ms total)
 2: [  PASSED  ] 13 tests.
- 2/91 Test  #2: GmxapiMpiTests ...............................   Passed    1.23 sec
+ 2/91 Test  #2: GmxapiMpiTests ...............................   Passed    1.48 sec
 test 3
       Start  3: GmxapiInternalInterfaceTests
 
@@ -217084,7 +217475,7 @@
 3: 
 3: 
 3: There were 2 NOTEs
-3: Setting the LD random seed to 1004401628
+3: Setting the LD random seed to -579836033
 3: 
 3: Generated 331705 of the 331705 non-bonded parameter combinations
 3: 
@@ -217103,7 +217494,7 @@
 3: Note that mdrun will redetermine rlist based on the actual pair-list setup
 3: 
 3: This run will generate roughly 0 Mb of data
-3: [       OK ] GmxApiTest.BuildApiWorkflowImpl (158 ms)
+3: [       OK ] GmxApiTest.BuildApiWorkflowImpl (165 ms)
 3: [ RUN      ] GmxApiTest.CreateApiWorkflow
 3: Generating 1-4 interactions: fudge = 0.5
 3: 
@@ -217122,7 +217513,7 @@
 3: 
 3: 
 3: There were 2 NOTEs
-3: Setting the LD random seed to 2147458366
+3: Setting the LD random seed to -184844441
 3: 
 3: Generated 331705 of the 331705 non-bonded parameter combinations
 3: 
@@ -217141,13 +217532,13 @@
 3: Note that mdrun will redetermine rlist based on the actual pair-list setup
 3: 
 3: This run will generate roughly 0 Mb of data
-3: [       OK ] GmxApiTest.CreateApiWorkflow (137 ms)
-3: [----------] 2 tests from GmxApiTest (296 ms total)
+3: [       OK ] GmxApiTest.CreateApiWorkflow (139 ms)
+3: [----------] 2 tests from GmxApiTest (305 ms total)
 3: 
 3: [----------] Global test environment tear-down
-3: [==========] 2 tests from 1 test suite ran. (301 ms total)
+3: [==========] 2 tests from 1 test suite ran. (309 ms total)
 3: [  PASSED  ] 2 tests.
- 3/91 Test  #3: GmxapiInternalInterfaceTests .................   Passed    0.39 sec
+ 3/91 Test  #3: GmxapiInternalInterfaceTests .................   Passed    0.46 sec
 test 4
       Start  4: GmxapiInternalsMpiTests
 
@@ -217158,8 +217549,8 @@
 4: [----------] Global test environment set-up.
 4: [----------] 2 tests from GmxApiTest
 4: [ RUN      ] GmxApiTest.BuildApiWorkflowImpl
-4: Setting the LD random seed to 2133834619
-4: Setting the LD random seed to -42017153
+4: Setting the LD random seed to -1084949257
+4: Setting the LD random seed to 1602211778
 4: 
 4: Generated 331705 of the 331705 non-bonded parameter combinations
 4: Generating 1-4 interactions: fudge = 0.5
@@ -217215,33 +217606,31 @@
 4: 
 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 4: 
-4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
-4: 
-4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
-4: 
-4: Note that mdrun will redetermine rlist based on the actual pair-list setup
-4: 
-4: This run will generate roughly 0 Mb of data
-4: 
 4: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]:
 4:   You are using a plain Coulomb cut-off, which might produce artifacts.
 4:   You might want to consider using PME electrostatics.
 4: 
 4: 
 4: 
+4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
+4: 
+4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
+4: 
+4: Note that mdrun will redetermine rlist based on the actual pair-list setup
+4: 
 4: There were 2 NOTEs
-4: [       OK ] GmxApiTest.BuildApiWorkflowImpl (198 ms)
+4: 
+4: This run will generate roughly 0 Mb of data
+4: [       OK ] GmxApiTest.BuildApiWorkflowImpl (189 ms)
 4: [ RUN      ] GmxApiTest.CreateApiWorkflow
-4: Setting the LD random seed to 1942585343
-4: Setting the LD random seed to -274780705
+4: Setting the LD random seed to -20035
+4: Setting the LD random seed to 1945013039
 4: 
 4: Generated 331705 of the 331705 non-bonded parameter combinations
-4: Generating 1-4 interactions: fudge = 0.5
 4: 
 4: Generated 331705 of the 331705 non-bonded parameter combinations
 4: Generating 1-4 interactions: fudge = 0.5
-4: 
-4: Generated 331705 of the 331705 1-4 parameter combinations
+4: Generating 1-4 interactions: fudge = 0.5
 4: 
 4: Generated 331705 of the 331705 1-4 parameter combinations
 4: 
@@ -217249,6 +217638,8 @@
 4: 
 4: Excluding 3 bonded neighbours molecule type 'methane'
 4: 
+4: Generated 331705 of the 331705 1-4 parameter combinations
+4: 
 4: Excluding 2 bonded neighbours molecule type 'SOL'
 4: 
 4: Excluding 3 bonded neighbours molecule type 'methane'
@@ -217263,14 +217654,6 @@
 4: 
 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 4: 
-4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
-4: 
-4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
-4: 
-4: Note that mdrun will redetermine rlist based on the actual pair-list setup
-4: 
-4: This run will generate roughly 0 Mb of data
-4: 
 4: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]:
 4:   You are using a plain Coulomb cut-off, which might produce artifacts.
 4:   You might want to consider using PME electrostatics.
@@ -217279,6 +217662,14 @@
 4: 
 4: There were 2 NOTEs
 4: 
+4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
+4: 
+4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
+4: 
+4: Note that mdrun will redetermine rlist based on the actual pair-list setup
+4: 
+4: This run will generate roughly 0 Mb of data
+4: 
 4: NOTE 1 [file spc_and_methane.top, line 33]:
 4:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
 4:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
@@ -217304,13 +217695,13 @@
 4: 
 4: 
 4: There were 2 NOTEs
-4: [       OK ] GmxApiTest.CreateApiWorkflow (150 ms)
-4: [----------] 2 tests from GmxApiTest (348 ms total)
+4: [       OK ] GmxApiTest.CreateApiWorkflow (144 ms)
+4: [----------] 2 tests from GmxApiTest (334 ms total)
 4: 
 4: [----------] Global test environment tear-down
-4: [==========] 2 tests from 1 test suite ran. (361 ms total)
+4: [==========] 2 tests from 1 test suite ran. (343 ms total)
 4: [  PASSED  ] 2 tests.
- 4/91 Test  #4: GmxapiInternalsMpiTests ......................   Passed    0.56 sec
+ 4/91 Test  #4: GmxapiInternalsMpiTests ......................   Passed    0.51 sec
 test 5
       Start  5: NbLibListedForcesTests
 
@@ -217335,8 +217726,8 @@
 5: [ RUN      ] NBlibTest.EndToEndListedComparison
 5: [       OK ] NBlibTest.EndToEndListedComparison (0 ms)
 5: [ RUN      ] NBlibTest.shiftForcesAreCorrect
-5: [       OK ] NBlibTest.shiftForcesAreCorrect (16 ms)
-5: [----------] 8 tests from NBlibTest (17 ms total)
+5: [       OK ] NBlibTest.shiftForcesAreCorrect (21 ms)
+5: [----------] 8 tests from NBlibTest (22 ms total)
 5: 
 5: [----------] 1 test from Kernels
 5: [ RUN      ] Kernels.HarmonicScalarKernelCanCompute
@@ -217393,8 +217784,8 @@
 5: 
 5: [----------] 1 test from LinearChainDataFixture
 5: [ RUN      ] LinearChainDataFixture.Multithreading
-5: [       OK ] LinearChainDataFixture.Multithreading (3 ms)
-5: [----------] 1 test from LinearChainDataFixture (3 ms total)
+5: [       OK ] LinearChainDataFixture.Multithreading (0 ms)
+5: [----------] 1 test from LinearChainDataFixture (0 ms total)
 5: 
 5: [----------] 2 tests from ListedShims
 5: [ RUN      ] ListedShims.ParameterConversion
@@ -217474,9 +217865,9 @@
 5: [----------] 1 test from ListedTransformations (0 ms total)
 5: 
 5: [----------] Global test environment tear-down
-5: [==========] 44 tests from 22 test suites ran. (22 ms total)
+5: [==========] 44 tests from 22 test suites ran. (26 ms total)
 5: [  PASSED  ] 44 tests.
- 5/91 Test  #5: NbLibListedForcesTests .......................   Passed    0.11 sec
+ 5/91 Test  #5: NbLibListedForcesTests .......................   Passed    0.13 sec
 test 6
       Start  6: NbLibSamplesTestArgon
 
@@ -217521,7 +217912,7 @@
 8: [ RUN      ] NBlibTest.generateVelocityCheckNumbers
 8: Velocities were taken from a Maxwell distribution at 300 K
 8: [       OK ] NBlibTest.generateVelocityCheckNumbers (0 ms)
-8: [----------] 6 tests from NBlibTest (2 ms total)
+8: [----------] 6 tests from NBlibTest (0 ms total)
 8: 
 8: [----------] 10 tests from NblibTraitsUtils
 8: [ RUN      ] NblibTraitsUtils.FuseTwo
@@ -217547,9 +217938,9 @@
 8: [----------] 10 tests from NblibTraitsUtils (0 ms total)
 8: 
 8: [----------] Global test environment tear-down
-8: [==========] 16 tests from 2 test suites ran. (2 ms total)
+8: [==========] 16 tests from 2 test suites ran. (0 ms total)
 8: [  PASSED  ] 16 tests.
- 8/91 Test  #8: NbLibUtilTests ...............................   Passed    0.10 sec
+ 8/91 Test  #8: NbLibUtilTests ...............................   Passed    0.09 sec
 test 9
       Start  9: NbLibSetupTests
 
@@ -217582,7 +217973,7 @@
 9: [ RUN      ] NBlibTest.PbcHolderWorks
 9: [       OK ] NBlibTest.PbcHolderWorks (0 ms)
 9: [ RUN      ] NBlibTest.CanConstructMoleculeWithoutChargeOrResidueName
-9: [       OK ] NBlibTest.CanConstructMoleculeWithoutChargeOrResidueName (0 ms)
+9: [       OK ] NBlibTest.CanConstructMoleculeWithoutChargeOrResidueName (2 ms)
 9: [ RUN      ] NBlibTest.CanConstructMoleculeWithChargeWithoutResidueName
 9: [       OK ] NBlibTest.CanConstructMoleculeWithChargeWithoutResidueName (0 ms)
 9: [ RUN      ] NBlibTest.CanConstructMoleculeWithoutChargeWithResidueName
@@ -217594,7 +217985,7 @@
 9: [ RUN      ] NBlibTest.CanConstructExclusionListFromNames
 9: [       OK ] NBlibTest.CanConstructExclusionListFromNames (0 ms)
 9: [ RUN      ] NBlibTest.CanConstructExclusionListFromNamesAndIndicesMixed
-9: [       OK ] NBlibTest.CanConstructExclusionListFromNamesAndIndicesMixed (0 ms)
+9: [       OK ] NBlibTest.CanConstructExclusionListFromNamesAndIndicesMixed (4 ms)
 9: [ RUN      ] NBlibTest.AtWorks
 9: [       OK ] NBlibTest.AtWorks (0 ms)
 9: [ RUN      ] NBlibTest.AtThrows
@@ -217643,7 +218034,7 @@
 9: [       OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms)
 9: [ RUN      ] NBlibTest.toGmxExclusionBlockWorks
 9: [       OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms)
-9: [----------] 41 tests from NBlibTest (2 ms total)
+9: [----------] 41 tests from NBlibTest (10 ms total)
 9: 
 9: [----------] 15 tests from NbnxmSetupTest
 9: [ RUN      ] NbnxmSetupTest.findNumEnergyGroups
@@ -217684,9 +218075,9 @@
 9: [----------] 1 test from VirialsTest (0 ms total)
 9: 
 9: [----------] Global test environment tear-down
-9: [==========] 57 tests from 3 test suites ran. (2 ms total)
+9: [==========] 57 tests from 3 test suites ran. (11 ms total)
 9: [  PASSED  ] 57 tests.
- 9/91 Test  #9: NbLibSetupTests ..............................   Passed    0.11 sec
+ 9/91 Test  #9: NbLibSetupTests ..............................   Passed    0.12 sec
 test 10
       Start 10: NbLibTprTests
 
@@ -217729,7 +218120,7 @@
 10: Note that mdrun will redetermine rlist based on the actual pair-list setup
 10: 
 10: This run will generate roughly 0 Mb of data
-10: [       OK ] TprReaderTest.SimDBTprIsCreated (16 ms)
+10: [       OK ] TprReaderTest.SimDBTprIsCreated (6 ms)
 10: [ RUN      ] TprReaderTest.Spc2Reads
 10: 
 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]:
@@ -217807,7 +218198,7 @@
 10: Note that mdrun will redetermine rlist based on the actual pair-list setup
 10: 
 10: This run will generate roughly 0 Mb of data
-10: [       OK ] TprReaderTest.ArgonImportedDataIsCorrect (9 ms)
+10: [       OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms)
 10: [ RUN      ] TprReaderTest.FCfromTprDataWorks
 10: 
 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]:
@@ -217841,11 +218232,11 @@
 10: Note that mdrun will redetermine rlist based on the actual pair-list setup
 10: 
 10: This run will generate roughly 0 Mb of data
-10: [       OK ] TprReaderTest.FCfromTprDataWorks (8 ms)
-10: [----------] 4 tests from TprReaderTest (41 ms total)
+10: [       OK ] TprReaderTest.FCfromTprDataWorks (7 ms)
+10: [----------] 4 tests from TprReaderTest (28 ms total)
 10: 
 10: [----------] Global test environment tear-down
-10: [==========] 4 tests from 1 test suite ran. (46 ms total)
+10: [==========] 4 tests from 1 test suite ran. (36 ms total)
 10: [  PASSED  ] 4 tests.
 10/91 Test #10: NbLibTprTests ................................   Passed    0.14 sec
 test 11
@@ -217860,7 +218251,7 @@
 11: [ RUN      ] NBlibTest.GmxForceCalculatorCanCompute
 11: [       OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms)
 11: [ RUN      ] NBlibTest.ArgonVirialsAreCorrect
-11: [       OK ] NBlibTest.ArgonVirialsAreCorrect (3 ms)
+11: [       OK ] NBlibTest.ArgonVirialsAreCorrect (5 ms)
 11: [ RUN      ] NBlibTest.ArgonEnergiesAreCorrect
 11: [       OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms)
 11: [ RUN      ] NBlibTest.SpcMethanolEnergiesAreCorrect
@@ -217897,12 +218288,12 @@
 11: [       OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms)
 11: [ RUN      ] NBlibTest.SimulationStateHasCorrectVelocities
 11: [       OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms)
-11: [----------] 20 tests from NBlibTest (6 ms total)
+11: [----------] 20 tests from NBlibTest (9 ms total)
 11: 
 11: [----------] Global test environment tear-down
-11: [==========] 20 tests from 1 test suite ran. (6 ms total)
+11: [==========] 20 tests from 1 test suite ran. (9 ms total)
 11: [  PASSED  ] 20 tests.
-11/91 Test #11: NbLibIntegrationTests ........................   Passed    0.13 sec
+11/91 Test #11: NbLibIntegrationTests ........................   Passed    0.10 sec
 test 12
       Start 12: NbLibIntegratorTests
 
@@ -217919,7 +218310,7 @@
 12: [----------] Global test environment tear-down
 12: [==========] 1 test from 1 test suite ran. (0 ms total)
 12: [  PASSED  ] 1 test.
-12/91 Test #12: NbLibIntegratorTests .........................   Passed    0.33 sec
+12/91 Test #12: NbLibIntegratorTests .........................   Passed    0.09 sec
 test 13
       Start 13: TestUtilsUnitTests
 
@@ -218020,7 +218411,7 @@
 13: [       OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms)
 13: [ RUN      ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries
 13: [       OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms)
-13: [----------] 34 tests from ReferenceDataTest (2 ms total)
+13: [----------] 34 tests from ReferenceDataTest (3 ms total)
 13: 
 13: [----------] 7 tests from FloatingPointDifferenceTest
 13: [ RUN      ] FloatingPointDifferenceTest.HandlesEqualValues
@@ -218062,9 +218453,9 @@
 13: [----------] 4 tests from XvgTests (0 ms total)
 13: 
 13: [----------] Global test environment tear-down
-13: [==========] 59 tests from 5 test suites ran. (4 ms total)
+13: [==========] 59 tests from 5 test suites ran. (6 ms total)
 13: [  PASSED  ] 59 tests.
-13/91 Test #13: TestUtilsUnitTests ...........................   Passed    0.22 sec
+13/91 Test #13: TestUtilsUnitTests ...........................   Passed    0.10 sec
 test 14
       Start 14: TestUtilsMpiUnitTests
 
@@ -218081,7 +218472,7 @@
 14: [----------] Global test environment tear-down
 14: [==========] 1 test from 1 test suite ran. (0 ms total)
 14: [  PASSED  ] 1 test.
-14/91 Test #14: TestUtilsMpiUnitTests ........................   Passed    0.66 sec
+14/91 Test #14: TestUtilsMpiUnitTests ........................   Passed    0.20 sec
 test 15
       Start 15: UtilityUnitTests
 
@@ -218630,14 +219021,14 @@
 15: 
 15: [----------] 4 tests from ArrayRefFromBoolTypeVector
 15: [ RUN      ] ArrayRefFromBoolTypeVector.CanConstructEmpty
-15: [       OK ] ArrayRefFromBoolTypeVector.CanConstructEmpty (0 ms)
+15: [       OK ] ArrayRefFromBoolTypeVector.CanConstructEmpty (2 ms)
 15: [ RUN      ] ArrayRefFromBoolTypeVector.Works
 15: [       OK ] ArrayRefFromBoolTypeVector.Works (0 ms)
 15: [ RUN      ] ArrayRefFromBoolTypeVector.CanConstructConstEmpty
 15: [       OK ] ArrayRefFromBoolTypeVector.CanConstructConstEmpty (0 ms)
 15: [ RUN      ] ArrayRefFromBoolTypeVector.ConstWorks
 15: [       OK ] ArrayRefFromBoolTypeVector.ConstWorks (0 ms)
-15: [----------] 4 tests from ArrayRefFromBoolTypeVector (0 ms total)
+15: [----------] 4 tests from ArrayRefFromBoolTypeVector (2 ms total)
 15: 
 15: [----------] 7 tests from CStringUtilityTest
 15: [ RUN      ] CStringUtilityTest.CaseInsensitiveComparison
@@ -218697,7 +219088,7 @@
 15: 
 15: [----------] 5 tests from InMemorySerializerTest
 15: [ RUN      ] InMemorySerializerTest.Roundtrip
-15: [       OK ] InMemorySerializerTest.Roundtrip (0 ms)
+15: [       OK ] InMemorySerializerTest.Roundtrip (2 ms)
 15: [ RUN      ] InMemorySerializerTest.RoundtripWithEndianessSwap
 15: [       OK ] InMemorySerializerTest.RoundtripWithEndianessSwap (0 ms)
 15: [ RUN      ] InMemorySerializerTest.SerializerExplicitEndianessSwap
@@ -218706,18 +219097,18 @@
 15: [       OK ] InMemorySerializerTest.DeserializerExplicitEndianessSwap (0 ms)
 15: [ RUN      ] InMemorySerializerTest.SizeIsCorrect
 15: [       OK ] InMemorySerializerTest.SizeIsCorrect (0 ms)
-15: [----------] 5 tests from InMemorySerializerTest (0 ms total)
+15: [----------] 5 tests from InMemorySerializerTest (2 ms total)
 15: 
 15: [----------] 4 tests from KeyValueTreeSerializerTest
 15: [ RUN      ] KeyValueTreeSerializerTest.EmptyTree
-15: [       OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms)
+15: [       OK ] KeyValueTreeSerializerTest.EmptyTree (2 ms)
 15: [ RUN      ] KeyValueTreeSerializerTest.SimpleObject
-15: [       OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms)
+15: [       OK ] KeyValueTreeSerializerTest.SimpleObject (2 ms)
 15: [ RUN      ] KeyValueTreeSerializerTest.ObjectWithArrays
 15: [       OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms)
 15: [ RUN      ] KeyValueTreeSerializerTest.ObjectWithObjects
 15: [       OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms)
-15: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total)
+15: [----------] 4 tests from KeyValueTreeSerializerTest (5 ms total)
 15: 
 15: [----------] 7 tests from TreeValueTransformTest
 15: [ RUN      ] TreeValueTransformTest.SimpleTransforms
@@ -218776,8 +219167,8 @@
 15: [ RUN      ] LoggerTest.LogsToMultipleFiles
 15: [       OK ] LoggerTest.LogsToMultipleFiles (0 ms)
 15: [ RUN      ] LoggerTest.LogsToStreamAndFile
-15: [       OK ] LoggerTest.LogsToStreamAndFile (4 ms)
-15: [----------] 7 tests from LoggerTest (4 ms total)
+15: [       OK ] LoggerTest.LogsToStreamAndFile (0 ms)
+15: [----------] 7 tests from LoggerTest (0 ms total)
 15: 
 15: [----------] 7 tests from MessageStringCollectorTest
 15: [ RUN      ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext
@@ -218857,11 +219248,11 @@
 15: 
 15: [----------] 9 tests from StringUtilityTest
 15: [ RUN      ] StringUtilityTest.StartsWith
-15: [       OK ] StringUtilityTest.StartsWith (0 ms)
+15: [       OK ] StringUtilityTest.StartsWith (2 ms)
 15: [ RUN      ] StringUtilityTest.EndsWith
 15: [       OK ] StringUtilityTest.EndsWith (0 ms)
 15: [ RUN      ] StringUtilityTest.StripSuffixIfPresent
-15: [       OK ] StringUtilityTest.StripSuffixIfPresent (0 ms)
+15: [       OK ] StringUtilityTest.StripSuffixIfPresent (2 ms)
 15: [ RUN      ] StringUtilityTest.StripString
 15: [       OK ] StringUtilityTest.StripString (0 ms)
 15: [ RUN      ] StringUtilityTest.SplitString
@@ -218874,7 +219265,7 @@
 15: [       OK ] StringUtilityTest.CanCompareCaseInsensitive (0 ms)
 15: [ RUN      ] StringUtilityTest.CanCompareCaseInsensitiveInLength
 15: [       OK ] StringUtilityTest.CanCompareCaseInsensitiveInLength (0 ms)
-15: [----------] 9 tests from StringUtilityTest (0 ms total)
+15: [----------] 9 tests from StringUtilityTest (4 ms total)
 15: 
 15: [----------] 2 tests from FormatStringTest
 15: [ RUN      ] FormatStringTest.HandlesBasicFormatting
@@ -218906,12 +219297,12 @@
 15: [ RUN      ] ReplaceAllTest.HandlesMatchesAtEnds
 15: [       OK ] ReplaceAllTest.HandlesMatchesAtEnds (0 ms)
 15: [ RUN      ] ReplaceAllTest.HandlesMultipleMatches
-15: [       OK ] ReplaceAllTest.HandlesMultipleMatches (0 ms)
+15: [       OK ] ReplaceAllTest.HandlesMultipleMatches (2 ms)
 15: [ RUN      ] ReplaceAllTest.HandlesWordBoundaries
 15: [       OK ] ReplaceAllTest.HandlesWordBoundaries (0 ms)
 15: [ RUN      ] ReplaceAllTest.HandlesPossibleRecursiveMatches
 15: [       OK ] ReplaceAllTest.HandlesPossibleRecursiveMatches (0 ms)
-15: [----------] 6 tests from ReplaceAllTest (0 ms total)
+15: [----------] 6 tests from ReplaceAllTest (2 ms total)
 15: 
 15: [----------] 10 tests from TextLineWrapperTest
 15: [ RUN      ] TextLineWrapperTest.HandlesEmptyStrings
@@ -219077,12 +219468,12 @@
 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total)
 15: 
 15: [----------] Global test environment tear-down
-15: [==========] 400 tests from 62 test suites ran. (8 ms total)
+15: [==========] 400 tests from 62 test suites ran. (23 ms total)
 15: [  PASSED  ] 400 tests.
 15: 
 15:   YOU HAVE 1 DISABLED TEST
 15: 
-15/91 Test #15: UtilityUnitTests .............................   Passed    0.38 sec
+15/91 Test #15: UtilityUnitTests .............................   Passed    0.15 sec
 test 16
       Start 16: UtilityMpiUnitTests
 
@@ -219093,15 +219484,15 @@
 16: [----------] Global test environment set-up.
 16: [----------] 2 tests from PhysicalNodeCommunicatorTest
 16: [ RUN      ] PhysicalNodeCommunicatorTest.CanConstruct
-16: [       OK ] PhysicalNodeCommunicatorTest.CanConstruct (28 ms)
+16: [       OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms)
 16: [ RUN      ] PhysicalNodeCommunicatorTest.CanCallBarrier
-16: [       OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (31 ms)
-16: [----------] 2 tests from PhysicalNodeCommunicatorTest (76 ms total)
+16: [       OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms)
+16: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total)
 16: 
 16: [----------] Global test environment tear-down
-16: [==========] 2 tests from 1 test suite ran. (76 ms total)
+16: [==========] 2 tests from 1 test suite ran. (0 ms total)
 16: [  PASSED  ] 2 tests.
-16/91 Test #16: UtilityMpiUnitTests ..........................   Passed    0.72 sec
+16/91 Test #16: UtilityMpiUnitTests ..........................   Passed    0.20 sec
 test 17
       Start 17: GmxlibTests
 
@@ -219230,7 +219621,7 @@
 17: [ RUN      ] NBInteraction/NonbondedFepTest.testKernel/58
 17: [       OK ] NBInteraction/NonbondedFepTest.testKernel/58 (0 ms)
 17: [ RUN      ] NBInteraction/NonbondedFepTest.testKernel/59
-17: [       OK ] NBInteraction/NonbondedFepTest.testKernel/59 (4 ms)
+17: [       OK ] NBInteraction/NonbondedFepTest.testKernel/59 (0 ms)
 17: [ RUN      ] NBInteraction/NonbondedFepTest.testKernel/60
 17: [       OK ] NBInteraction/NonbondedFepTest.testKernel/60 (0 ms)
 17: [ RUN      ] NBInteraction/NonbondedFepTest.testKernel/61
@@ -219255,7 +219646,7 @@
 17: [       OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms)
 17: [ RUN      ] NBInteraction/NonbondedFepTest.testKernel/71
 17: [       OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms)
-17: [----------] 72 tests from NBInteraction/NonbondedFepTest (9 ms total)
+17: [----------] 72 tests from NBInteraction/NonbondedFepTest (8 ms total)
 17: 
 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest
 17: [ RUN      ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0
@@ -219275,7 +219666,7 @@
 17: [----------] Global test environment tear-down
 17: [==========] 78 tests from 2 test suites ran. (9 ms total)
 17: [  PASSED  ] 78 tests.
-17/91 Test #17: GmxlibTests ..................................   Passed    0.30 sec
+17/91 Test #17: GmxlibTests ..................................   Passed    0.11 sec
 test 18
       Start 18: MdlibUnitTest
 
@@ -219347,8 +219738,8 @@
 18: 
 18: [----------] 1 test from NullSignalTest
 18: [ RUN      ] NullSignalTest.NullSignallerWorks
-18: [       OK ] NullSignalTest.NullSignallerWorks (0 ms)
-18: [----------] 1 test from NullSignalTest (0 ms total)
+18: [       OK ] NullSignalTest.NullSignallerWorks (2 ms)
+18: [----------] 1 test from NullSignalTest (2 ms total)
 18: 
 18: [----------] 7 tests from SignalTest
 18: [ RUN      ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace
@@ -219369,7 +219760,7 @@
 18: 
 18: [----------] 13 tests from UpdateGroupsTest
 18: [ RUN      ] UpdateGroupsTest.WithEthaneUA
-18: [       OK ] UpdateGroupsTest.WithEthaneUA (0 ms)
+18: [       OK ] UpdateGroupsTest.WithEthaneUA (5 ms)
 18: [ RUN      ] UpdateGroupsTest.WithMethane
 18: [       OK ] UpdateGroupsTest.WithMethane (0 ms)
 18: [ RUN      ] UpdateGroupsTest.WithEthane
@@ -219391,26 +219782,26 @@
 18: [ RUN      ] UpdateGroupsTest.WithTwoMoltypes
 18: [       OK ] UpdateGroupsTest.WithTwoMoltypes (0 ms)
 18: [ RUN      ] UpdateGroupsTest.LogsWhenSizesAreInvalid
-18: [       OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (0 ms)
+18: [       OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (2 ms)
 18: [ RUN      ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful
 18: [       OK ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful (0 ms)
-18: [----------] 13 tests from UpdateGroupsTest (0 ms total)
+18: [----------] 13 tests from UpdateGroupsTest (8 ms total)
 18: 
 18: [----------] 1 test from UpdateGroupsCog
 18: [ RUN      ] UpdateGroupsCog.ComputesCogs
-18: [       OK ] UpdateGroupsCog.ComputesCogs (0 ms)
-18: [----------] 1 test from UpdateGroupsCog (0 ms total)
+18: [       OK ] UpdateGroupsCog.ComputesCogs (2 ms)
+18: [----------] 1 test from UpdateGroupsCog (3 ms total)
 18: 
 18: [----------] 2 tests from WholeMoleculeTransform
 18: [ RUN      ] WholeMoleculeTransform.MakesMoleculesWhole
 18: [       OK ] WholeMoleculeTransform.MakesMoleculesWhole (0 ms)
 18: [ RUN      ] WholeMoleculeTransform.HandlesReordering
-18: [       OK ] WholeMoleculeTransform.HandlesReordering (0 ms)
-18: [----------] 2 tests from WholeMoleculeTransform (0 ms total)
+18: [       OK ] WholeMoleculeTransform.HandlesReordering (2 ms)
+18: [----------] 2 tests from WholeMoleculeTransform (2 ms total)
 18: 
 18: [----------] 14 tests from WithParameters/ConstraintsTest
 18: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/0
-18: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (4 ms)
+18: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (5 ms)
 18: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/1
 18: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms)
 18: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/2
@@ -219434,15 +219825,15 @@
 18: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/11
 18: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms)
 18: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/12
-18: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (9 ms)
+18: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (6 ms)
 18: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/13
-18: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (9 ms)
-18: [----------] 14 tests from WithParameters/ConstraintsTest (25 ms total)
+18: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms)
+18: [----------] 14 tests from WithParameters/ConstraintsTest (19 ms total)
 18: 
 18: [----------] 11 tests from WithParameters/EnergyOutputTest
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/0
 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file
-18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (5 ms)
+18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms)
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/1
 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file
 18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms)
@@ -219453,13 +219844,13 @@
 18: [       OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms)
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/4
 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file
-18: 
Reading energy frame      0 time   10.100         
Reading energy frame      1 time   27.500         
Reading energy frame      2 time   44.900         
Reading energy frame      3 time   62.300         
Reading energy frame      4 time   79.700         
Reading energy frame      5 time   97.100         
Reading energy frame      6 time  114.500         
Reading energy frame      7 time  131.900         
Reading energy frame      8 time  149.300         
Reading energy frame      9 time  166.700         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (7 ms)
+18: 
Reading energy frame      0 time   10.100         
Reading energy frame      1 time   27.500         
Reading energy frame      2 time   44.900         
Reading energy frame      3 time   62.300         
Reading energy frame      4 time   79.700         
Reading energy frame      5 time   97.100         
Reading energy frame      6 time  114.500         
Reading energy frame      7 time  131.900         
Reading energy frame      8 time  149.300         
Reading energy frame      9 time  166.700         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms)
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/5
 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file
-18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (5 ms)
+18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms)
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/6
 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file
-18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms)
+18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms)
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/7
 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file
 18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms)
@@ -219468,11 +219859,11 @@
 18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms)
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/9
 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file
-18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms)
+18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms)
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/10
 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file
 18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms)
-18: [----------] 11 tests from WithParameters/EnergyOutputTest (26 ms total)
+18: [----------] 11 tests from WithParameters/EnergyOutputTest (14 ms total)
 18: 
 18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple
 18: [ RUN      ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0
@@ -219607,7 +219998,7 @@
 18: 
 18: [----------] 16 tests from WithParameters/LeapFrogTest
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/0
-18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms)
+18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (2 ms)
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/1
 18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (0 ms)
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/2
@@ -219617,9 +220008,9 @@
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/4
 18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms)
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/5
-18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (9 ms)
+18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms)
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/6
-18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms)
+18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms)
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/7
 18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms)
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/8
@@ -219638,7 +220029,7 @@
 18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms)
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/15
 18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms)
-18: [----------] 16 tests from WithParameters/LeapFrogTest (28 ms total)
+18: [----------] 16 tests from WithParameters/LeapFrogTest (14 ms total)
 18: 
 18: [----------] 140 tests from Cubic/ParrRahmTest
 18: [ RUN      ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100
@@ -219884,7 +220275,7 @@
 18: [ RUN      ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1
 18: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms)
 18: [ RUN      ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07
-18: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (8 ms)
+18: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms)
 18: [ RUN      ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0
 18: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms)
 18: [ RUN      ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07
@@ -219921,7 +220312,7 @@
 18: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms)
 18: [ RUN      ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100
 18: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms)
-18: [----------] 140 tests from Cubic/ParrRahmTest (13 ms total)
+18: [----------] 140 tests from Cubic/ParrRahmTest (5 ms total)
 18: 
 18: [----------] 140 tests from Rectilinear/ParrRahmTest
 18: [ RUN      ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100
@@ -220159,7 +220550,7 @@
 18: [ RUN      ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07
 18: [       OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms)
 18: [ RUN      ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1
-18: [       OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 (4 ms)
+18: [       OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms)
 18: [ RUN      ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100
 18: [       OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms)
 18: [ RUN      ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100
@@ -220204,7 +220595,7 @@
 18: [       OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms)
 18: [ RUN      ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100
 18: [       OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms)
-18: [----------] 140 tests from Rectilinear/ParrRahmTest (8 ms total)
+18: [----------] 140 tests from Rectilinear/ParrRahmTest (4 ms total)
 18: 
 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest
 18: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100
@@ -220386,7 +220777,7 @@
 18: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07
 18: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms)
 18: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1
-18: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (3 ms)
+18: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms)
 18: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100
 18: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms)
 18: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100
@@ -220487,7 +220878,7 @@
 18: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms)
 18: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100
 18: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms)
-18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (7 ms total)
+18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (5 ms total)
 18: 
 18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest
 18: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100
@@ -220675,7 +221066,7 @@
 18: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100
 18: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms)
 18: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1
-18: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (4 ms)
+18: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms)
 18: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07
 18: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms)
 18: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0
@@ -220770,7 +221161,7 @@
 18: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms)
 18: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100
 18: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms)
-18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (9 ms total)
+18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (5 ms total)
 18: 
 18: [----------] 140 tests from TruncOct/ParrRahmTest
 18: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100
@@ -220872,7 +221263,7 @@
 18: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100
 18: [       OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 (0 ms)
 18: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100
-18: [       OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 (3 ms)
+18: [       OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 (0 ms)
 18: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1
 18: [       OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 (0 ms)
 18: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07
@@ -221053,7 +221444,7 @@
 18: [       OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms)
 18: [ RUN      ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100
 18: [       OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms)
-18: [----------] 140 tests from TruncOct/ParrRahmTest (8 ms total)
+18: [----------] 140 tests from TruncOct/ParrRahmTest (5 ms total)
 18: 
 18: [----------] 140 tests from Other/ParrRahmTest
 18: [ RUN      ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100
@@ -221336,7 +221727,7 @@
 18: [       OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms)
 18: [ RUN      ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100
 18: [       OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms)
-18: [----------] 140 tests from Other/ParrRahmTest (3 ms total)
+18: [----------] 140 tests from Other/ParrRahmTest (5 ms total)
 18: 
 18: [----------] 13 tests from WithParameters/SettleTest
 18: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/0
@@ -221354,7 +221745,7 @@
 18: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/6
 18: [       OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms)
 18: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/7
-18: [       OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (7 ms)
+18: [       OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms)
 18: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/8
 18: [       OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms)
 18: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/9
@@ -221365,12 +221756,12 @@
 18: [       OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms)
 18: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/12
 18: [       OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms)
-18: [----------] 13 tests from WithParameters/SettleTest (11 ms total)
+18: [----------] 13 tests from WithParameters/SettleTest (4 ms total)
 18: 
 18: [----------] Global test environment tear-down
-18: [==========] 999 tests from 25 test suites ran. (146 ms total)
+18: [==========] 999 tests from 25 test suites ran. (103 ms total)
 18: [  PASSED  ] 999 tests.
-18/91 Test #18: MdlibUnitTest ................................   Passed    0.50 sec
+18/91 Test #18: MdlibUnitTest ................................   Passed    0.30 sec
 test 19
       Start 19: AwhTest
 
@@ -221407,7 +221798,7 @@
 19: 
 19: [----------] 8 tests from WithParameters/BiasTest
 19: [ RUN      ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0
-19: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (1 ms)
+19: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (0 ms)
 19: [ RUN      ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1
 19: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (0 ms)
 19: [ RUN      ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2
@@ -221422,7 +221813,7 @@
 19: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms)
 19: [ RUN      ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7
 19: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms)
-19: [----------] 8 tests from WithParameters/BiasTest (3 ms total)
+19: [----------] 8 tests from WithParameters/BiasTest (2 ms total)
 19: 
 19: [----------] 2 tests from WithParameters/BiasStateTest
 19: [ RUN      ] WithParameters/BiasStateTest.InitializesFromFile/0
@@ -221438,28 +221829,28 @@
 19: 
 19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest
 19: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0
-19: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (7 ms)
+19: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (3 ms)
 19: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1
-19: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (7 ms)
+19: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms)
 19: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2
 19: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms)
 19: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3
 19: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms)
-19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (28 ms total)
+19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (15 ms total)
 19: 
 19: [----------] 3 tests from WithParameters/FrictionMetricTest
 19: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/0
 19: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms)
 19: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/1
-19: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (4 ms)
+19: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms)
 19: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/2
-19: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (19 ms)
-19: [----------] 3 tests from WithParameters/FrictionMetricTest (25 ms total)
+19: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (10 ms)
+19: [----------] 3 tests from WithParameters/FrictionMetricTest (12 ms total)
 19: 
 19: [----------] Global test environment tear-down
-19: [==========] 25 tests from 9 test suites ran. (61 ms total)
+19: [==========] 25 tests from 9 test suites ran. (34 ms total)
 19: [  PASSED  ] 25 tests.
-19/91 Test #19: AwhTest ......................................   Passed    0.35 sec
+19/91 Test #19: AwhTest ......................................   Passed    0.11 sec
 test 20
       Start 20: DensityFittingAppliedForcesUnitTest
 
@@ -221519,7 +221910,7 @@
 20: [----------] Global test environment tear-down
 20: [==========] 18 tests from 4 test suites ran. (1 ms total)
 20: [  PASSED  ] 18 tests.
-20/91 Test #20: DensityFittingAppliedForcesUnitTest ..........   Passed    0.35 sec
+20/91 Test #20: DensityFittingAppliedForcesUnitTest ..........   Passed    0.07 sec
 test 21
       Start 21: QMMMAppliedForcesUnitTest
 
@@ -221564,7 +221955,7 @@
 21: There were 3 NOTEs
 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-21: Setting the LD random seed to -171516036
+21: Setting the LD random seed to -272762885
 21: 
 21: Generated 10 of the 10 non-bonded parameter combinations
 21: 
@@ -221575,7 +221966,7 @@
 21: There are:     4      Water residues
 21: 
 21: This run will generate roughly 0 Mb of data
-21: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (2 ms)
+21: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (4 ms)
 21: [ RUN      ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink
 21: 
 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]:
@@ -221600,7 +221991,7 @@
 21: There were 3 NOTEs
 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-21: Setting the LD random seed to -272909836
+21: Setting the LD random seed to 2079190781
 21: 
 21: Generated 10 of the 10 non-bonded parameter combinations
 21: 
@@ -221611,7 +222002,7 @@
 21: There are:     4      Water residues
 21: 
 21: This run will generate roughly 0 Mb of data
-21: [       OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (10 ms)
+21: [       OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms)
 21: [ RUN      ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink
 21: 
 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]:
@@ -221636,7 +222027,7 @@
 21: There were 3 NOTEs
 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-21: Setting the LD random seed to -1074578437
+21: Setting the LD random seed to -352784546
 21: 
 21: Generated 10 of the 10 non-bonded parameter combinations
 21: 
@@ -221647,7 +222038,7 @@
 21: There are:     4      Water residues
 21: 
 21: This run will generate roughly 0 Mb of data
-21: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms)
+21: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (3 ms)
 21: [ RUN      ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints
 21: 
 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]:
@@ -221672,7 +222063,7 @@
 21: There were 3 NOTEs
 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-21: Setting the LD random seed to -409993773
+21: Setting the LD random seed to -2431361
 21: 
 21: Generated 2145 of the 2145 non-bonded parameter combinations
 21: 
@@ -221692,7 +222083,7 @@
 21: Note that mdrun will redetermine rlist based on the actual pair-list setup
 21: 
 21: This run will generate roughly 0 Mb of data
-21: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (15 ms)
+21: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (11 ms)
 21: [ RUN      ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints
 21: 
 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]:
@@ -221728,7 +222119,7 @@
 21: There were 5 NOTEs
 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-21: Setting the LD random seed to -60098692
+21: Setting the LD random seed to -1918631965
 21: 
 21: Generated 2145 of the 2145 non-bonded parameter combinations
 21: 
@@ -221750,7 +222141,7 @@
 21: Note that mdrun will redetermine rlist based on the actual pair-list setup
 21: 
 21: This run will generate roughly 0 Mb of data
-21: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (16 ms)
+21: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (12 ms)
 21: [ RUN      ] QMMMTopologyPreprocessorTest.RemovingQMVsites
 21: 
 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]:
@@ -221774,7 +222165,7 @@
 21: There were 3 NOTEs
 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-21: Setting the LD random seed to -8388610
+21: Setting the LD random seed to -687882466
 21: 
 21: Generated 3 of the 6 non-bonded parameter combinations
 21: 
@@ -221786,8 +222177,8 @@
 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 21: 
 21: This run will generate roughly 0 Mb of data
-21: [       OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (10 ms)
-21: [----------] 7 tests from QMMMTopologyPreprocessorTest (59 ms total)
+21: [       OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (4 ms)
+21: [----------] 7 tests from QMMMTopologyPreprocessorTest (39 ms total)
 21: 
 21: [----------] 9 tests from QMMMOptionsTest
 21: [ RUN      ] QMMMOptionsTest.DefaultParameters
@@ -221808,7 +222199,7 @@
 21: [       OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms)
 21: [ RUN      ] QMMMOptionsTest.CP2KInputProcessing
 21: [       OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms)
-21: [----------] 9 tests from QMMMOptionsTest (0 ms total)
+21: [----------] 9 tests from QMMMOptionsTest (1 ms total)
 21: 
 21: [----------] 1 test from QMMMForceProviderTest
 21: [ RUN      ] QMMMForceProviderTest.CanConstructOrNot
@@ -221821,9 +222212,9 @@
 21: [----------] 1 test from QMMMTest (0 ms total)
 21: 
 21: [----------] Global test environment tear-down
-21: [==========] 21 tests from 5 test suites ran. (60 ms total)
+21: [==========] 21 tests from 5 test suites ran. (41 ms total)
 21: [  PASSED  ] 21 tests.
-21/91 Test #21: QMMMAppliedForcesUnitTest ....................   Passed    0.26 sec
+21/91 Test #21: QMMMAppliedForcesUnitTest ....................   Passed    0.13 sec
 test 22
       Start 22: ColvarsAppliedForcesUnitTest
 
@@ -221870,7 +222261,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-22: Setting the LD random seed to 754962429
+22: Setting the LD random seed to 1072160757
 22: 
 22: Generated 10 of the 10 non-bonded parameter combinations
 22: 
@@ -221881,10 +222272,10 @@
 22: There are:     4      Water residues
 22: 
 22: This run will generate roughly 0 Mb of data
-22: [       OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms)
+22: [       OK ] ColvarsOptionsTest.InternalsToKvtAndBack (6 ms)
 22: [ RUN      ] ColvarsOptionsTest.RetrieveEdrFilename
 22: [       OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms)
-22: [----------] 6 tests from ColvarsOptionsTest (6 ms total)
+22: [----------] 6 tests from ColvarsOptionsTest (7 ms total)
 22: 
 22: [----------] 4 tests from ColvarsPreProcessorTest
 22: [ RUN      ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess
@@ -221911,7 +222302,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-22: Setting the LD random seed to -9995269
+22: Setting the LD random seed to -209782049
 22: 
 22: Generated 10 of the 10 non-bonded parameter combinations
 22: 
@@ -221947,7 +222338,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-22: Setting the LD random seed to 805304238
+22: Setting the LD random seed to 1052848979
 22: 
 22: Generated 10 of the 10 non-bonded parameter combinations
 22: 
@@ -221958,7 +222349,7 @@
 22: There are:     4      Water residues
 22: 
 22: This run will generate roughly 0 Mb of data
-22: [       OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms)
+22: [       OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (4 ms)
 22: [ RUN      ] ColvarsPreProcessorTest.CheckNestedInputFiles
 22: 
 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]:
@@ -221983,7 +222374,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-22: Setting the LD random seed to 2144336863
+22: Setting the LD random seed to -54603777
 22: 
 22: Generated 10 of the 10 non-bonded parameter combinations
 22: 
@@ -221994,7 +222385,7 @@
 22: There are:     4      Water residues
 22: 
 22: This run will generate roughly 0 Mb of data
-22: [       OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (4 ms)
+22: [       OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (5 ms)
 22: [ RUN      ] ColvarsPreProcessorTest.WrongColvarsInput
 22: 
 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]:
@@ -222019,7 +222410,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-22: Setting the LD random seed to -1007765261
+22: Setting the LD random seed to -537347140
 22: 
 22: Generated 10 of the 10 non-bonded parameter combinations
 22: 
@@ -222031,11 +222422,11 @@
 22: 
 22: This run will generate roughly 0 Mb of data
 22: [       OK ] ColvarsPreProcessorTest.WrongColvarsInput (4 ms)
-22: [----------] 4 tests from ColvarsPreProcessorTest (15 ms total)
+22: [----------] 4 tests from ColvarsPreProcessorTest (18 ms total)
 22: 
 22: [----------] 5 tests from ColvarsForceProviderTest
 22: [ RUN      ] ColvarsForceProviderTest.CanConstructOrNot
-22: [       OK ] ColvarsForceProviderTest.CanConstructOrNot (1 ms)
+22: [       OK ] ColvarsForceProviderTest.CanConstructOrNot (0 ms)
 22: [ RUN      ] ColvarsForceProviderTest.SimpleInputs
 22: 
 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.mdp]:
@@ -222060,7 +222451,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-22: Setting the LD random seed to -950300
+22: Setting the LD random seed to -402720769
 22: 
 22: Generated 10 of the 10 non-bonded parameter combinations
 22: 
@@ -222096,7 +222487,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-22: Setting the LD random seed to 1272835071
+22: Setting the LD random seed to -1816447507
 22: 
 22: Generated 10 of the 10 non-bonded parameter combinations
 22: 
@@ -222107,7 +222498,7 @@
 22: There are:     4      Water residues
 22: 
 22: This run will generate roughly 0 Mb of data
-22: [       OK ] ColvarsForceProviderTest.WrongColvarsInput (4 ms)
+22: [       OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms)
 22: [ RUN      ] ColvarsForceProviderTest.CalculateForces4water
 22: 
 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]:
@@ -222132,7 +222523,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-22: Setting the LD random seed to 2130414585
+22: Setting the LD random seed to 2147090079
 22: 
 22: Generated 10 of the 10 non-bonded parameter combinations
 22: 
@@ -222143,7 +222534,7 @@
 22: There are:     4      Water residues
 22: 
 22: This run will generate roughly 0 Mb of data
-22: [       OK ] ColvarsForceProviderTest.CalculateForces4water (40 ms)
+22: [       OK ] ColvarsForceProviderTest.CalculateForces4water (8 ms)
 22: [ RUN      ] ColvarsForceProviderTest.CalculateForcesAlanine
 22: 
 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]:
@@ -222168,7 +222559,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-22: Setting the LD random seed to -575210633
+22: Setting the LD random seed to -285617220
 22: 
 22: Generated 2211 of the 2211 non-bonded parameter combinations
 22: 
@@ -222188,13 +222579,13 @@
 22: Note that mdrun will redetermine rlist based on the actual pair-list setup
 22: 
 22: This run will generate roughly 0 Mb of data
-22: [       OK ] ColvarsForceProviderTest.CalculateForcesAlanine (30 ms)
-22: [----------] 5 tests from ColvarsForceProviderTest (80 ms total)
+22: [       OK ] ColvarsForceProviderTest.CalculateForcesAlanine (25 ms)
+22: [----------] 5 tests from ColvarsForceProviderTest (43 ms total)
 22: 
 22: [----------] Global test environment tear-down
-22: [==========] 16 tests from 4 test suites ran. (102 ms total)
+22: [==========] 16 tests from 4 test suites ran. (69 ms total)
 22: [  PASSED  ] 16 tests.
-22/91 Test #22: ColvarsAppliedForcesUnitTest .................   Passed    0.21 sec
+22/91 Test #22: ColvarsAppliedForcesUnitTest .................   Passed    0.17 sec
 test 23
       Start 23: AppliedForcesUnitTest
 
@@ -222215,7 +222606,7 @@
 23: [----------] Global test environment tear-down
 23: [==========] 3 tests from 1 test suite ran. (0 ms total)
 23: [  PASSED  ] 3 tests.
-23/91 Test #23: AppliedForcesUnitTest ........................   Passed    0.22 sec
+23/91 Test #23: AppliedForcesUnitTest ........................   Passed    0.08 sec
 test 24
       Start 24: ListedForcesTest
 
@@ -222273,7 +222664,7 @@
 24: [       OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms)
 24: [ RUN      ] Bond/ListedForcesTest.Ifunc/23
 24: [       OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms)
-24: [----------] 24 tests from Bond/ListedForcesTest (2 ms total)
+24: [----------] 24 tests from Bond/ListedForcesTest (6 ms total)
 24: 
 24: [----------] 33 tests from Angle/ListedForcesTest
 24: [ RUN      ] Angle/ListedForcesTest.Ifunc/0
@@ -222342,7 +222733,7 @@
 24: [       OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms)
 24: [ RUN      ] Angle/ListedForcesTest.Ifunc/32
 24: [       OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms)
-24: [----------] 33 tests from Angle/ListedForcesTest (2 ms total)
+24: [----------] 33 tests from Angle/ListedForcesTest (8 ms total)
 24: 
 24: [----------] 18 tests from Dihedral/ListedForcesTest
 24: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/0
@@ -222370,7 +222761,7 @@
 24: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/11
 24: [       OK ] Dihedral/ListedForcesTest.Ifunc/11 (0 ms)
 24: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/12
-24: [       OK ] Dihedral/ListedForcesTest.Ifunc/12 (4 ms)
+24: [       OK ] Dihedral/ListedForcesTest.Ifunc/12 (0 ms)
 24: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/13
 24: [       OK ] Dihedral/ListedForcesTest.Ifunc/13 (0 ms)
 24: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/14
@@ -222408,7 +222799,7 @@
 24: [       OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms)
 24: [ RUN      ] Polarize/ListedForcesTest.Ifunc/11
 24: [       OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms)
-24: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total)
+24: [----------] 12 tests from Polarize/ListedForcesTest (2 ms total)
 24: 
 24: [----------] 18 tests from Restraints/ListedForcesTest
 24: [ RUN      ] Restraints/ListedForcesTest.Ifunc/0
@@ -222447,7 +222838,7 @@
 24: [       OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms)
 24: [ RUN      ] Restraints/ListedForcesTest.Ifunc/17
 24: [       OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms)
-24: [----------] 18 tests from Restraints/ListedForcesTest (1 ms total)
+24: [----------] 18 tests from Restraints/ListedForcesTest (5 ms total)
 24: 
 24: [----------] 3 tests from BondZeroLength/ListedForcesTest
 24: [ RUN      ] BondZeroLength/ListedForcesTest.Ifunc/0
@@ -222473,7 +222864,7 @@
 24: [ RUN      ] 14Interaction/ListedForcesPairsTest.Ifunc/1
 24: [       OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms)
 24: [ RUN      ] 14Interaction/ListedForcesPairsTest.Ifunc/2
-24: [       OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (4 ms)
+24: [       OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (0 ms)
 24: [ RUN      ] 14Interaction/ListedForcesPairsTest.Ifunc/3
 24: [       OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (0 ms)
 24: [ RUN      ] 14Interaction/ListedForcesPairsTest.Ifunc/4
@@ -222492,7 +222883,7 @@
 24: [       OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms)
 24: [ RUN      ] 14Interaction/ListedForcesPairsTest.Ifunc/11
 24: [       OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms)
-24: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (5 ms total)
+24: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (3 ms total)
 24: 
 24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest
 24: [ RUN      ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0
@@ -222513,12 +222904,12 @@
 24: [       OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms)
 24: [ RUN      ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8
 24: [       OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms)
-24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total)
+24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total)
 24: 
 24: [----------] Global test environment tear-down
-24: [==========] 132 tests from 9 test suites ran. (19 ms total)
+24: [==========] 132 tests from 9 test suites ran. (33 ms total)
 24: [  PASSED  ] 132 tests.
-24/91 Test #24: ListedForcesTest .............................   Passed    0.35 sec
+24/91 Test #24: ListedForcesTest .............................   Passed    0.14 sec
 test 25
       Start 25: NbnxmTests
 
@@ -222572,13 +222963,13 @@
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB
 25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (5 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (6 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (3 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (7 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (4 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (7 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (4 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (7 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom
 25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB
@@ -222610,11 +223001,11 @@
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone
 25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (5 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (4 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (6 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (4 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (5 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (4 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (6 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom
 25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB
@@ -222622,7 +223013,7 @@
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone
 25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (5 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch
 25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom
@@ -222630,19 +223021,19 @@
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (1 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (2 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (1 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (2 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (1 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (2 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (1 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (2 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (1 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch
@@ -222652,11 +223043,11 @@
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (2 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (1 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (2 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (1 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch
@@ -222666,9 +223057,9 @@
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (2 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (1 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (2 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (1 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch
@@ -222676,18 +223067,18 @@
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (2 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (1 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (2 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (1 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (2 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (1 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms)
-25: [----------] 60 tests from NbnxmKernelTest (135 ms total)
+25: [----------] 60 tests from NbnxmKernelTest (144 ms total)
 25: 
 25: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest
 25: [ RUN      ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0
@@ -222697,9 +223088,9 @@
 25: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total)
 25: 
 25: [----------] Global test environment tear-down
-25: [==========] 80 tests from 3 test suites ran. (136 ms total)
+25: [==========] 80 tests from 3 test suites ran. (144 ms total)
 25: [  PASSED  ] 80 tests.
-25/91 Test #25: NbnxmTests ...................................   Passed    0.43 sec
+25/91 Test #25: NbnxmTests ...................................   Passed    0.24 sec
 test 26
       Start 26: CommandLineUnitTests
 
@@ -222710,12 +223101,12 @@
 26: [----------] Global test environment set-up.
 26: [----------] 3 tests from CommandLineHelpModuleTest
 26: [ RUN      ] CommandLineHelpModuleTest.PrintsGeneralHelp
-26: [       OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (1 ms)
+26: [       OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (5 ms)
 26: [ RUN      ] CommandLineHelpModuleTest.PrintsHelpOnTopic
 26: [       OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms)
 26: [ RUN      ] CommandLineHelpModuleTest.ExportsHelp
 26: [       OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms)
-26: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total)
+26: [----------] 3 tests from CommandLineHelpModuleTest (6 ms total)
 26: 
 26: [----------] 7 tests from CommandLineHelpWriterTest
 26: [ RUN      ] CommandLineHelpWriterTest.HandlesOptionTypes
@@ -222732,7 +223123,7 @@
 26: [       OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms)
 26: [ RUN      ] CommandLineHelpWriterTest.HandlesKnownIssues
 26: [       OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms)
-26: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total)
+26: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total)
 26: 
 26: [----------] 6 tests from CommandLineModuleManagerTest
 26: [ RUN      ] CommandLineModuleManagerTest.RunsModule
@@ -222751,7 +223142,7 @@
 26: 
 26: [----------] 13 tests from CommandLineParserTest
 26: [ RUN      ] CommandLineParserTest.HandlesSingleValues
-26: [       OK ] CommandLineParserTest.HandlesSingleValues (4 ms)
+26: [       OK ] CommandLineParserTest.HandlesSingleValues (0 ms)
 26: [ RUN      ] CommandLineParserTest.HandlesBooleanWithoutArgument
 26: [       OK ] CommandLineParserTest.HandlesBooleanWithoutArgument (0 ms)
 26: [ RUN      ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument
@@ -222776,7 +223167,7 @@
 26: [       OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms)
 26: [ RUN      ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions
 26: [       OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms)
-26: [----------] 13 tests from CommandLineParserTest (4 ms total)
+26: [----------] 13 tests from CommandLineParserTest (0 ms total)
 26: 
 26: [----------] 6 tests from CommandLineProgramContextTest
 26: [ RUN      ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath
@@ -222814,7 +223205,7 @@
 26: [ RUN      ] ParseCommonArgsTest.ParsesBooleanArgs
 26: [       OK ] ParseCommonArgsTest.ParsesBooleanArgs (0 ms)
 26: [ RUN      ] ParseCommonArgsTest.ParsesBooleanArgsToValuesOfSuitableEnum
-26: [       OK ] ParseCommonArgsTest.ParsesBooleanArgsToValuesOfSuitableEnum (0 ms)
+26: [       OK ] ParseCommonArgsTest.ParsesBooleanArgsToValuesOfSuitableEnum (2 ms)
 26: [ RUN      ] ParseCommonArgsTest.ParsesVectorArgs
 26: [       OK ] ParseCommonArgsTest.ParsesVectorArgs (0 ms)
 26: [ RUN      ] ParseCommonArgsTest.ParsesTimeArgs
@@ -222828,13 +223219,13 @@
 26: [ RUN      ] ParseCommonArgsTest.ParsesFileArgsWithDefaults
 26: [       OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaults (0 ms)
 26: [ RUN      ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName
-26: [       OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName (0 ms)
+26: [       OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName (2 ms)
 26: [ RUN      ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension
 26: [       OK ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension (0 ms)
 26: [ RUN      ] ParseCommonArgsTest.HandlesNonExistentInputFiles
-26: [       OK ] ParseCommonArgsTest.HandlesNonExistentInputFiles (0 ms)
+26: [       OK ] ParseCommonArgsTest.HandlesNonExistentInputFiles (2 ms)
 26: [ RUN      ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles
-26: [       OK ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles (3 ms)
+26: [       OK ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles (0 ms)
 26: [ RUN      ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified
 26: [       OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms)
 26: [ RUN      ] ParseCommonArgsTest.HandlesCompressedFiles
@@ -222848,12 +223239,12 @@
 26: [       OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms)
 26: [ RUN      ] ParseCommonArgsTest.CanKeepUnknownArgs
 26: [       OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms)
-26: [----------] 22 tests from ParseCommonArgsTest (4 ms total)
+26: [----------] 22 tests from ParseCommonArgsTest (9 ms total)
 26: 
 26: [----------] Global test environment tear-down
-26: [==========] 60 tests from 7 test suites ran. (12 ms total)
+26: [==========] 60 tests from 7 test suites ran. (18 ms total)
 26: [  PASSED  ] 60 tests.
-26/91 Test #26: CommandLineUnitTests .........................   Passed    0.09 sec
+26/91 Test #26: CommandLineUnitTests .........................   Passed    0.11 sec
 test 27
       Start 27: DomDecTests
 
@@ -222889,7 +223280,7 @@
 27: [----------] Global test environment tear-down
 27: [==========] 9 tests from 2 test suites ran. (0 ms total)
 27: [  PASSED  ] 9 tests.
-27/91 Test #27: DomDecTests ..................................   Passed    0.12 sec
+27/91 Test #27: DomDecTests ..................................   Passed    0.10 sec
 test 28
       Start 28: DomDecMpiTests
 
@@ -222906,13 +223297,13 @@
 28: [ RUN      ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim
 28: [       OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms)
 28: [ RUN      ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1
-28: [       OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (2 ms)
-28: [----------] 4 tests from HaloExchangeTest (61 ms total)
+28: [       OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms)
+28: [----------] 4 tests from HaloExchangeTest (5 ms total)
 28: 
 28: [----------] Global test environment tear-down
-28: [==========] 4 tests from 1 test suite ran. (61 ms total)
+28: [==========] 4 tests from 1 test suite ran. (6 ms total)
 28: [  PASSED  ] 4 tests.
-28/91 Test #28: DomDecMpiTests ...............................   Passed    0.82 sec
+28/91 Test #28: DomDecMpiTests ...............................   Passed    0.26 sec
 test 29
       Start 29: EwaldUnitTests
 
@@ -222938,7 +223329,7 @@
 29: 
 29: [----------] 108 tests from Pme_SplineAndSpreadTest
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (0 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (3 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread
@@ -222954,7 +223345,7 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (5 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread
@@ -222970,7 +223361,7 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline
@@ -222986,7 +223377,7 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (5 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread
@@ -223006,9 +223397,9 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (5 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread
@@ -223024,9 +223415,9 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (10 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread
@@ -223040,11 +223431,11 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (5 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (6 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread
@@ -223078,9 +223469,9 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread
@@ -223094,7 +223485,7 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread
@@ -223112,7 +223503,7 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (7 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread
@@ -223122,7 +223513,7 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread (4 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread
@@ -223132,7 +223523,7 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (5 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (2 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline
@@ -223148,12 +223539,12 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (9 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (2 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms)
-29: [----------] 108 tests from Pme_SplineAndSpreadTest (144 ms total)
+29: [----------] 108 tests from Pme_SplineAndSpreadTest (86 ms total)
 29: 
 29: [----------] 64 tests from Pme_SolveTest
 29: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -223233,7 +223624,7 @@
 29: 
 29: [  SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms)
 29: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_
-29: [       OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (4 ms)
+29: [       OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms)
 29: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy
 29: [       OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms)
 29: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_
@@ -223361,7 +223752,7 @@
 29: 
 29: [  SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms)
 29: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_
-29: [       OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (4 ms)
+29: [       OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms)
 29: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy
 29: [       OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms)
 29: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_
@@ -223412,7 +223803,7 @@
 29: [       OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms)
 29: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy
 29: [       OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms)
-29: [----------] 64 tests from Pme_SolveTest (16 ms total)
+29: [----------] 64 tests from Pme_SolveTest (8 ms total)
 29: 
 29: [----------] 32 tests from PmeDiffEwaldQ_SolveTest
 29: [ RUN      ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -223577,7 +223968,7 @@
 29: [ RUN      ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_
 29: [       OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms)
 29: [ RUN      ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy
-29: [       OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms)
+29: [       OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (4 ms)
 29: [ RUN      ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_
 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped
 29: Test is being skipped because:
@@ -223641,7 +224032,7 @@
 29: [ RUN      ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_
 29: [       OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms)
 29: [ RUN      ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy
-29: [       OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (8 ms)
+29: [       OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms)
 29: [ RUN      ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_
 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped
 29: Test is being skipped because:
@@ -223674,7 +224065,7 @@
 29: [       OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms)
 29: [ RUN      ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy
 29: [       OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms)
-29: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (12 ms total)
+29: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (8 ms total)
 29: 
 29: [----------] 64 tests from PmeDiffEps_SolveTest
 29: [ RUN      ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -223914,7 +224305,7 @@
 29: 
 29: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms)
 29: [ RUN      ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_
-29: [       OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (4 ms)
+29: [       OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms)
 29: [ RUN      ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy
 29: [       OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms)
 29: [ RUN      ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_
@@ -223933,7 +224324,7 @@
 29: [       OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms)
 29: [ RUN      ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy
 29: [       OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms)
-29: [----------] 64 tests from PmeDiffEps_SolveTest (11 ms total)
+29: [----------] 64 tests from PmeDiffEps_SolveTest (7 ms total)
 29: 
 29: [----------] 72 tests from Pme_GatherTest
 29: [ RUN      ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom
@@ -223983,7 +224374,7 @@
 29: [ RUN      ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms
 29: [       OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms)
 29: [ RUN      ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms
-29: [       OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (4 ms)
+29: [       OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms)
 29: [ RUN      ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom
 29: [       OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms)
 29: [ RUN      ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms
@@ -224080,7 +224471,7 @@
 29: [       OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms)
 29: [ RUN      ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms
 29: [       OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms)
-29: [----------] 72 tests from Pme_GatherTest (13 ms total)
+29: [----------] 72 tests from Pme_GatherTest (9 ms total)
 29: 
 29: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest
 29: [ RUN      ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0
@@ -224097,31 +224488,31 @@
 29: 
 29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0
-29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (9 ms)
+29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1
-29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (0 ms)
+29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2
 29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3
-29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms)
+29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4
-29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (0 ms)
+29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5
-29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms)
+29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (0 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6
 29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7
-29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (5 ms)
+29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8
 29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9
 29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10
-29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (5 ms)
+29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11
-29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms)
+29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12
-29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (6 ms)
+29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (1 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13
 29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14
@@ -224131,23 +224522,23 @@
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16
 29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17
-29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms)
+29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18
 29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19
-29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms)
+29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20
 29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21
-29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms)
+29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22
 29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23
 29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms)
-29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (49 ms total)
+29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (24 ms total)
 29: 
 29: [----------] Global test environment tear-down
-29: [==========] 407 tests from 9 test suites ran. (253 ms total)
+29: [==========] 407 tests from 9 test suites ran. (148 ms total)
 29: [  PASSED  ] 311 tests.
 29: [  SKIPPED ] 96 tests, listed below:
 29: [  SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -224246,7 +224637,7 @@
 29: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy
 29: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_
 29: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy
-29/91 Test #29: EwaldUnitTests ...............................   Passed    0.61 sec
+29/91 Test #29: EwaldUnitTests ...............................   Passed    0.25 sec
 test 30
       Start 30: FFTUnitTests
 
@@ -224259,13 +224650,13 @@
 30: [ RUN      ] ManyFFTTest.Complex1DLength48Multi5Test
 30: [       OK ] ManyFFTTest.Complex1DLength48Multi5Test (2 ms)
 30: [ RUN      ] ManyFFTTest.Real1DLength48Multi5Test
-30: [       OK ] ManyFFTTest.Real1DLength48Multi5Test (11 ms)
-30: [----------] 2 tests from ManyFFTTest (14 ms total)
+30: [       OK ] ManyFFTTest.Real1DLength48Multi5Test (3 ms)
+30: [----------] 2 tests from ManyFFTTest (6 ms total)
 30: 
 30: [----------] 1 test from FFTTest
 30: [ RUN      ] FFTTest.Real2DLength18_15Test
-30: [       OK ] FFTTest.Real2DLength18_15Test (4 ms)
-30: [----------] 1 test from FFTTest (4 ms total)
+30: [       OK ] FFTTest.Real2DLength18_15Test (1 ms)
+30: [----------] 1 test from FFTTest (1 ms total)
 30: 
 30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D
 30: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/0
@@ -224285,10 +224676,10 @@
 30: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/2
 30: [       OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms)
 30: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/3
-30: [       OK ] 7_8_25_36_60/FFTTest1D.Real/3 (14 ms)
+30: [       OK ] 7_8_25_36_60/FFTTest1D.Real/3 (2 ms)
 30: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/4
 30: [       OK ] 7_8_25_36_60/FFTTest1D.Real/4 (3 ms)
-30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (21 ms total)
+30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (8 ms total)
 30: 
 30: [----------] 2 tests from Works/ParameterizedFFTTest3D
 30: [ RUN      ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9
@@ -224298,9 +224689,9 @@
 30: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total)
 30: 
 30: [----------] Global test environment tear-down
-30: [==========] 15 tests from 4 test suites ran. (42 ms total)
+30: [==========] 15 tests from 4 test suites ran. (18 ms total)
 30: [  PASSED  ] 15 tests.
-30/91 Test #30: FFTUnitTests .................................   Passed    0.33 sec
+30/91 Test #30: FFTUnitTests .................................   Passed    0.09 sec
 test 31
       Start 31: GpuUtilsUnitTests
 
@@ -224506,7 +224897,7 @@
 31: [----------] Global test environment tear-down
 31: [==========] 64 tests from 22 test suites ran. (0 ms total)
 31: [  PASSED  ] 64 tests.
-31/91 Test #31: GpuUtilsUnitTests ............................   Passed    0.32 sec
+31/91 Test #31: GpuUtilsUnitTests ............................   Passed    0.10 sec
 test 32
       Start 32: HardwareUnitTests
 
@@ -224522,14 +224913,14 @@
 32: 
 32: [----------] 4 tests from HardwareTopologyTest
 32: [ RUN      ] HardwareTopologyTest.Execute
-32: [       OK ] HardwareTopologyTest.Execute (3 ms)
+32: [       OK ] HardwareTopologyTest.Execute (5 ms)
 32: [ RUN      ] HardwareTopologyTest.HwlocExecute
-32: [       OK ] HardwareTopologyTest.HwlocExecute (11 ms)
+32: [       OK ] HardwareTopologyTest.HwlocExecute (5 ms)
 32: [ RUN      ] HardwareTopologyTest.ProcessorSelfconsistency
-32: [       OK ] HardwareTopologyTest.ProcessorSelfconsistency (3 ms)
+32: [       OK ] HardwareTopologyTest.ProcessorSelfconsistency (5 ms)
 32: [ RUN      ] HardwareTopologyTest.NumaCacheSelfconsistency
-32: [       OK ] HardwareTopologyTest.NumaCacheSelfconsistency (3 ms)
-32: [----------] 4 tests from HardwareTopologyTest (31 ms total)
+32: [       OK ] HardwareTopologyTest.NumaCacheSelfconsistency (5 ms)
+32: [----------] 4 tests from HardwareTopologyTest (21 ms total)
 32: 
 32: [----------] 1 test from DevicesManagerTest
 32: [ RUN      ] DevicesManagerTest.Serialization
@@ -224538,7 +224929,7 @@
 32: 
 32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest
 32: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0
-32: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms)
+32: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms)
 32: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1
 32: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms)
 32: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2
@@ -224547,11 +224938,11 @@
 32: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms)
 32: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4
 32: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms)
-32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total)
+32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total)
 32: 
 32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest
 32: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0
-32: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms)
+32: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms)
 32: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1
 32: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms)
 32: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2
@@ -224560,7 +224951,7 @@
 32: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms)
 32: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4
 32: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms)
-32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total)
+32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (4 ms total)
 32: 
 32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest
 32: [ RUN      ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0
@@ -224571,23 +224962,23 @@
 32: 
 32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest
 32: [ RUN      ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0
-32: [       OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms)
-32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total)
+32: [       OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms)
+32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total)
 32: 
 32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest
 32: [ RUN      ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0
-32: [       OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms)
-32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (0 ms total)
+32: [       OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms)
+32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total)
 32: 
 32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest
 32: [ RUN      ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0
-32: [       OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (9 ms)
-32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (10 ms total)
+32: [       OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms)
+32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total)
 32: 
 32: [----------] Global test environment tear-down
-32: [==========] 21 tests from 9 test suites ran. (48 ms total)
+32: [==========] 21 tests from 9 test suites ran. (37 ms total)
 32: [  PASSED  ] 21 tests.
-32/91 Test #32: HardwareUnitTests ............................   Passed    0.40 sec
+32/91 Test #32: HardwareUnitTests ............................   Passed    0.13 sec
 test 33
       Start 33: MathUnitTests
 
@@ -224598,8 +224989,8 @@
 33: [----------] Global test environment set-up.
 33: [----------] 1 test from EmptyArrayRefWithPaddingTest
 33: [ RUN      ] EmptyArrayRefWithPaddingTest.IsEmpty
-33: [       OK ] EmptyArrayRefWithPaddingTest.IsEmpty (0 ms)
-33: [----------] 1 test from EmptyArrayRefWithPaddingTest (0 ms total)
+33: [       OK ] EmptyArrayRefWithPaddingTest.IsEmpty (2 ms)
+33: [----------] 1 test from EmptyArrayRefWithPaddingTest (2 ms total)
 33: 
 33: [----------] 1 test from EmptyConstArrayRefWithPaddingTest
 33: [ RUN      ] EmptyConstArrayRefWithPaddingTest.IsEmpty
@@ -224608,10 +224999,10 @@
 33: 
 33: [----------] 2 tests from ArrayRefWithPaddingTest/0, where TypeParam = gmx::ArrayRefWithPadding<int>
 33: [ RUN      ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks
-33: [       OK ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks (0 ms)
+33: [       OK ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks (4 ms)
 33: [ RUN      ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks
 33: [       OK ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks (0 ms)
-33: [----------] 2 tests from ArrayRefWithPaddingTest/0 (0 ms total)
+33: [----------] 2 tests from ArrayRefWithPaddingTest/0 (4 ms total)
 33: 
 33: [----------] 2 tests from ArrayRefWithPaddingTest/1, where TypeParam = gmx::ArrayRefWithPadding<float>
 33: [ RUN      ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks
@@ -224631,12 +225022,12 @@
 33: [ RUN      ] InvertBoxMatrixTest.IdentityIsImpotent
 33: [       OK ] InvertBoxMatrixTest.IdentityIsImpotent (0 ms)
 33: [ RUN      ] InvertBoxMatrixTest.ComputesInverseInPlace
-33: [       OK ] InvertBoxMatrixTest.ComputesInverseInPlace (2 ms)
-33: [----------] 2 tests from InvertBoxMatrixTest (2 ms total)
+33: [       OK ] InvertBoxMatrixTest.ComputesInverseInPlace (0 ms)
+33: [----------] 2 tests from InvertBoxMatrixTest (0 ms total)
 33: 
 33: [----------] 11 tests from TranslateAndScaleTest
 33: [ RUN      ] TranslateAndScaleTest.identityTransformation
-33: [       OK ] TranslateAndScaleTest.identityTransformation (2 ms)
+33: [       OK ] TranslateAndScaleTest.identityTransformation (7 ms)
 33: [ RUN      ] TranslateAndScaleTest.translationWithIdentityScaling
 33: [       OK ] TranslateAndScaleTest.translationWithIdentityScaling (0 ms)
 33: [ RUN      ] TranslateAndScaleTest.scalingWithZeroTranslation
@@ -224657,7 +225048,7 @@
 33: [       OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero (0 ms)
 33: [ RUN      ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZeroSingleVector
 33: [       OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZeroSingleVector (0 ms)
-33: [----------] 11 tests from TranslateAndScaleTest (2 ms total)
+33: [----------] 11 tests from TranslateAndScaleTest (7 ms total)
 33: 
 33: [----------] 3 tests from AffineTransformationTest
 33: [ RUN      ] AffineTransformationTest.identityTransformYieldsSameVectors
@@ -224684,11 +225075,11 @@
 33: [ RUN      ] DensitySimilarityTest.RelativeEntropyIsCorrect
 33: [       OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms)
 33: [ RUN      ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect
-33: [       OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms)
+33: [       OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (7 ms)
 33: [ RUN      ] DensitySimilarityTest.CrossCorrelationIsOne
-33: [       OK ] DensitySimilarityTest.CrossCorrelationIsOne (25 ms)
+33: [       OK ] DensitySimilarityTest.CrossCorrelationIsOne (20 ms)
 33: [ RUN      ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated
-33: [       OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (26 ms)
+33: [       OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (17 ms)
 33: [ RUN      ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated
 33: [       OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (0 ms)
 33: [ RUN      ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect
@@ -224697,7 +225088,7 @@
 33: [       OK ] DensitySimilarityTest.NormalizationCorrect (0 ms)
 33: [ RUN      ] DensitySimilarityTest.NormalizationAllNonPositive
 33: [       OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms)
-33: [----------] 14 tests from DensitySimilarityTest (54 ms total)
+33: [----------] 14 tests from DensitySimilarityTest (46 ms total)
 33: 
 33: [----------] 6 tests from StructureSimilarityTest
 33: [ RUN      ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD
@@ -224773,10 +225164,10 @@
 33: [ RUN      ] FunctionTest.ErfInvDouble
 33: [       OK ] FunctionTest.ErfInvDouble (0 ms)
 33: [ RUN      ] FunctionTest.ErfAndErfInvAreInversesFloat
-33: [       OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms)
+33: [       OK ] FunctionTest.ErfAndErfInvAreInversesFloat (2 ms)
 33: [ RUN      ] FunctionTest.ErfAndErfInvAreInversesDouble
 33: [       OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms)
-33: [----------] 21 tests from FunctionTest (0 ms total)
+33: [----------] 21 tests from FunctionTest (3 ms total)
 33: 
 33: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char
 33: [ RUN      ] FunctionTestIntegerTypes/0.IsPowerOfTwo
@@ -224980,16 +225371,16 @@
 33: 
 33: [----------] 2 tests from NelderMead
 33: [ RUN      ] NelderMead.Optimizes2DFunctionCorrectly
-33: [       OK ] NelderMead.Optimizes2DFunctionCorrectly (27 ms)
+33: [       OK ] NelderMead.Optimizes2DFunctionCorrectly (13 ms)
 33: [ RUN      ] NelderMead.Optimizes3DFunctorCorrectly
 33: [       OK ] NelderMead.Optimizes3DFunctorCorrectly (0 ms)
-33: [----------] 2 tests from NelderMead (27 ms total)
+33: [----------] 2 tests from NelderMead (13 ms total)
 33: 
 33: [----------] 11 tests from PaddedVectorTest/0, where TypeParam = std::allocator<int>
 33: [ RUN      ] PaddedVectorTest/0.DefaultConstructorWorks
 33: [       OK ] PaddedVectorTest/0.DefaultConstructorWorks (0 ms)
 33: [ RUN      ] PaddedVectorTest/0.ResizeWorks
-33: [       OK ] PaddedVectorTest/0.ResizeWorks (5 ms)
+33: [       OK ] PaddedVectorTest/0.ResizeWorks (0 ms)
 33: [ RUN      ] PaddedVectorTest/0.ReserveWorks
 33: [       OK ] PaddedVectorTest/0.ReserveWorks (0 ms)
 33: [ RUN      ] PaddedVectorTest/0.ReserveWorksTheSameAsNoReserve
@@ -225008,7 +225399,7 @@
 33: [       OK ] PaddedVectorTest/0.CanMoveAssign (0 ms)
 33: [ RUN      ] PaddedVectorTest/0.CanSwap
 33: [       OK ] PaddedVectorTest/0.CanSwap (0 ms)
-33: [----------] 11 tests from PaddedVectorTest/0 (5 ms total)
+33: [----------] 11 tests from PaddedVectorTest/0 (0 ms total)
 33: 
 33: [----------] 11 tests from PaddedVectorTest/1, where TypeParam = std::allocator<float>
 33: [ RUN      ] PaddedVectorTest/1.DefaultConstructorWorks
@@ -225039,7 +225430,7 @@
 33: [ RUN      ] PaddedVectorTest/2.DefaultConstructorWorks
 33: [       OK ] PaddedVectorTest/2.DefaultConstructorWorks (0 ms)
 33: [ RUN      ] PaddedVectorTest/2.ResizeWorks
-33: [       OK ] PaddedVectorTest/2.ResizeWorks (2 ms)
+33: [       OK ] PaddedVectorTest/2.ResizeWorks (0 ms)
 33: [ RUN      ] PaddedVectorTest/2.ReserveWorks
 33: [       OK ] PaddedVectorTest/2.ReserveWorks (0 ms)
 33: [ RUN      ] PaddedVectorTest/2.ReserveWorksTheSameAsNoReserve
@@ -225058,7 +225449,7 @@
 33: [       OK ] PaddedVectorTest/2.CanMoveAssign (0 ms)
 33: [ RUN      ] PaddedVectorTest/2.CanSwap
 33: [       OK ] PaddedVectorTest/2.CanSwap (0 ms)
-33: [----------] 11 tests from PaddedVectorTest/2 (2 ms total)
+33: [----------] 11 tests from PaddedVectorTest/2 (0 ms total)
 33: 
 33: [----------] 11 tests from PaddedVectorTest/3, where TypeParam = std::allocator<gmx::BasicVector<float> >
 33: [ RUN      ] PaddedVectorTest/3.DefaultConstructorWorks
@@ -225237,9 +225628,9 @@
 33: 
 33: [----------] 40 tests from RVecTest
 33: [ RUN      ] RVecTest.CanBeStoredInVector
-33: [       OK ] RVecTest.CanBeStoredInVector (13 ms)
+33: [       OK ] RVecTest.CanBeStoredInVector (0 ms)
 33: [ RUN      ] RVecTest.ConvertsImplicitlyFrom_rvec
-33: [       OK ] RVecTest.ConvertsImplicitlyFrom_rvec (0 ms)
+33: [       OK ] RVecTest.ConvertsImplicitlyFrom_rvec (2 ms)
 33: [ RUN      ] RVecTest.ConvertsImplicitlyTo_rvec
 33: [       OK ] RVecTest.ConvertsImplicitlyTo_rvec (0 ms)
 33: [ RUN      ] RVecTest.WorksAsMutable_rvec
@@ -225247,7 +225638,7 @@
 33: [ RUN      ] RVecTest.WorksAs_rvec_Array
 33: [       OK ] RVecTest.WorksAs_rvec_Array (0 ms)
 33: [ RUN      ] RVecTest.ComparesEqual
-33: [       OK ] RVecTest.ComparesEqual (0 ms)
+33: [       OK ] RVecTest.ComparesEqual (2 ms)
 33: [ RUN      ] RVecTest.ComparesUnequal
 33: [       OK ] RVecTest.ComparesUnequal (0 ms)
 33: [ RUN      ] RVecTest.CanAddRVecToRvec
@@ -225257,7 +225648,7 @@
 33: [ RUN      ] RVecTest.CanSubtractRVecFromRvec
 33: [       OK ] RVecTest.CanSubtractRVecFromRvec (0 ms)
 33: [ RUN      ] RVecTest.CanSubtractAssignRVecFromRvec
-33: [       OK ] RVecTest.CanSubtractAssignRVecFromRvec (0 ms)
+33: [       OK ] RVecTest.CanSubtractAssignRVecFromRvec (2 ms)
 33: [ RUN      ] RVecTest.CanDotProductRVecByRvec
 33: [       OK ] RVecTest.CanDotProductRVecByRvec (0 ms)
 33: [ RUN      ] RVecTest.CanCrossProductRVecByRvec
@@ -225316,12 +225707,12 @@
 33: [       OK ] RVecTest.MoveConstructorWorks (0 ms)
 33: [ RUN      ] RVecTest.MoveAssignmentWorks
 33: [       OK ] RVecTest.MoveAssignmentWorks (0 ms)
-33: [----------] 40 tests from RVecTest (13 ms total)
+33: [----------] 40 tests from RVecTest (7 ms total)
 33: 
 33: [----------] Global test environment tear-down
-33: [==========] 304 tests from 38 test suites ran. (110 ms total)
+33: [==========] 304 tests from 38 test suites ran. (89 ms total)
 33: [  PASSED  ] 304 tests.
-33/91 Test #33: MathUnitTests ................................   Passed    0.42 sec
+33/91 Test #33: MathUnitTests ................................   Passed    0.20 sec
 test 34
       Start 34: MdrunUtilityUnitTests
 
@@ -225343,7 +225734,7 @@
 34: 
 34: [----------] 17 tests from ThreadAffinityTest
 34: [ RUN      ] ThreadAffinityTest.DoesNothingWhenDisabled
-34: [       OK ] ThreadAffinityTest.DoesNothingWhenDisabled (7 ms)
+34: [       OK ] ThreadAffinityTest.DoesNothingWhenDisabled (2 ms)
 34: [ RUN      ] ThreadAffinityTest.DoesNothingWhenNotSupported
 34: [       OK ] ThreadAffinityTest.DoesNothingWhenNotSupported (0 ms)
 34: [ RUN      ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads
@@ -225370,20 +225761,20 @@
 34: NOTE: Affinity setting failed.
 34: [       OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms)
 34: [ RUN      ] ThreadAffinityTest.PinsMultipleThreadsWithAuto
-34: [       OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (11 ms)
+34: [       OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms)
 34: [ RUN      ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced
-34: [       OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (7 ms)
+34: [       OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms)
 34: [ RUN      ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads
-34: [       OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (7 ms)
+34: [       OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms)
 34: [ RUN      ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing
 34: NOTE: Affinity setting for 1/2 threads failed.
-34: [       OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (8 ms)
-34: [----------] 17 tests from ThreadAffinityTest (43 ms total)
+34: [       OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms)
+34: [----------] 17 tests from ThreadAffinityTest (4 ms total)
 34: 
 34: [----------] Global test environment tear-down
-34: [==========] 21 tests from 2 test suites ran. (43 ms total)
+34: [==========] 21 tests from 2 test suites ran. (5 ms total)
 34: [  PASSED  ] 21 tests.
-34/91 Test #34: MdrunUtilityUnitTests ........................   Passed    0.36 sec
+34/91 Test #34: MdrunUtilityUnitTests ........................   Passed    0.10 sec
 test 35
       Start 35: MdrunUtilityMpiUnitTests
 
@@ -225394,22 +225785,22 @@
 35: [----------] Global test environment set-up.
 35: [----------] 6 tests from ThreadAffinityMultiRankTest
 35: [ RUN      ] ThreadAffinityMultiRankTest.PinsWholeNode
-35: [       OK ] ThreadAffinityMultiRankTest.PinsWholeNode (111 ms)
+35: [       OK ] ThreadAffinityMultiRankTest.PinsWholeNode (0 ms)
 35: [ RUN      ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride
-35: [       OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (64 ms)
+35: [       OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (0 ms)
 35: [ RUN      ] ThreadAffinityMultiRankTest.PinsTwoNodes
-35: [       OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (80 ms)
+35: [       OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms)
 35: [ RUN      ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled
-35: [       OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (58 ms)
+35: [       OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms)
 35: [ RUN      ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto
-35: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (59 ms)
+35: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms)
 35: [ RUN      ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce
-35: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (67 ms)
-35: [----------] 6 tests from ThreadAffinityMultiRankTest (539 ms total)
+35: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms)
+35: [----------] 6 tests from ThreadAffinityMultiRankTest (4 ms total)
 35: 
 35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest
 35: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly
-35: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (4 ms)
+35: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms)
 35: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly
 35: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms)
 35: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain
@@ -225422,12 +225813,12 @@
 35: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms)
 35: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly
 35: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms)
-35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (6 ms total)
+35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (3 ms total)
 35: 
 35: [----------] Global test environment tear-down
-35: [==========] 13 tests from 2 test suites ran. (545 ms total)
+35: [==========] 13 tests from 2 test suites ran. (8 ms total)
 35: [  PASSED  ] 13 tests.
-35/91 Test #35: MdrunUtilityMpiUnitTests .....................   Passed    1.26 sec
+35/91 Test #35: MdrunUtilityMpiUnitTests .....................   Passed    0.20 sec
 test 36
       Start 36: MDSpanTests
 
@@ -225524,7 +225915,7 @@
 36: [----------] Global test environment tear-down
 36: [==========] 32 tests from 7 test suites ran. (0 ms total)
 36: [  PASSED  ] 32 tests.
-36/91 Test #36: MDSpanTests ..................................   Passed    0.35 sec
+36/91 Test #36: MDSpanTests ..................................   Passed    0.09 sec
 test 37
       Start 37: MdtypesUnitTest
 
@@ -225557,10 +225948,10 @@
 37: 
 37: [----------] 2 tests from CheckpointDataTest
 37: [ RUN      ] CheckpointDataTest.SingleDataTest
-37: [       OK ] CheckpointDataTest.SingleDataTest (9 ms)
+37: [       OK ] CheckpointDataTest.SingleDataTest (12 ms)
 37: [ RUN      ] CheckpointDataTest.MultiDataTest
-37: [       OK ] CheckpointDataTest.MultiDataTest (2 ms)
-37: [----------] 2 tests from CheckpointDataTest (12 ms total)
+37: [       OK ] CheckpointDataTest.MultiDataTest (6 ms)
+37: [----------] 2 tests from CheckpointDataTest (19 ms total)
 37: 
 37: [----------] 7 tests from ForceBuffers
 37: [ RUN      ] ForceBuffers.ConstructsUnpinned
@@ -225662,7 +226053,7 @@
 37: [ RUN      ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks1
 37: [       OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks1 (0 ms)
 37: [ RUN      ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks2
-37: [       OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks2 (8 ms)
+37: [       OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks2 (0 ms)
 37: [ RUN      ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks3
 37: [       OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers3numRanks3 (0 ms)
 37: [ RUN      ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers0numRanks1
@@ -225713,7 +226104,7 @@
 37: [       OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms)
 37: [ RUN      ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3
 37: [       OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms)
-37: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (8 ms total)
+37: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (2 ms total)
 37: 
 37: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest
 37: [ RUN      ] ChecksStepInterval/MtsIntervalTest.Works/0
@@ -225749,9 +226140,9 @@
 37: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total)
 37: 
 37: [----------] Global test environment tear-down
-37: [==========] 97 tests from 7 test suites ran. (21 ms total)
+37: [==========] 97 tests from 7 test suites ran. (22 ms total)
 37: [  PASSED  ] 97 tests.
-37/91 Test #37: MdtypesUnitTest ..............................   Passed    0.37 sec
+37/91 Test #37: MdtypesUnitTest ..............................   Passed    0.13 sec
 test 38
       Start 38: OnlineHelpUnitTests
 
@@ -225817,9 +226208,9 @@
 38: [----------] 11 tests from HelpWriterContextTest (0 ms total)
 38: 
 38: [----------] Global test environment tear-down
-38: [==========] 22 tests from 4 test suites ran. (1 ms total)
+38: [==========] 22 tests from 4 test suites ran. (2 ms total)
 38: [  PASSED  ] 22 tests.
-38/91 Test #38: OnlineHelpUnitTests ..........................   Passed    0.34 sec
+38/91 Test #38: OnlineHelpUnitTests ..........................   Passed    0.11 sec
 test 39
       Start 39: OptionsUnitTests
 
@@ -225830,16 +226221,16 @@
 39: [----------] Global test environment set-up.
 39: [----------] 5 tests from AbstractOptionStorageTest
 39: [ RUN      ] AbstractOptionStorageTest.HandlesSetInFinish
-39: [       OK ] AbstractOptionStorageTest.HandlesSetInFinish (0 ms)
+39: [       OK ] AbstractOptionStorageTest.HandlesSetInFinish (9 ms)
 39: [ RUN      ] AbstractOptionStorageTest.HandlesValueRemoval
-39: [       OK ] AbstractOptionStorageTest.HandlesValueRemoval (0 ms)
+39: [       OK ] AbstractOptionStorageTest.HandlesValueRemoval (2 ms)
 39: [ RUN      ] AbstractOptionStorageTest.HandlesValueAddition
 39: [       OK ] AbstractOptionStorageTest.HandlesValueAddition (0 ms)
 39: [ RUN      ] AbstractOptionStorageTest.HandlesTooManyValueAddition
 39: [       OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms)
 39: [ RUN      ] AbstractOptionStorageTest.AllowsEmptyValues
 39: [       OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms)
-39: [----------] 5 tests from AbstractOptionStorageTest (0 ms total)
+39: [----------] 5 tests from AbstractOptionStorageTest (12 ms total)
 39: 
 39: [----------] 10 tests from FileNameOptionTest
 39: [ RUN      ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension
@@ -225853,7 +226244,7 @@
 39: [ RUN      ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension
 39: [       OK ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension (0 ms)
 39: [ RUN      ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension
-39: [       OK ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension (0 ms)
+39: [       OK ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension (2 ms)
 39: [ RUN      ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix
 39: [       OK ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix (0 ms)
 39: [ RUN      ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix
@@ -225862,7 +226253,7 @@
 39: [       OK ] FileNameOptionTest.HandlesRequiredCsvValueWithoutExtension (0 ms)
 39: [ RUN      ] FileNameOptionTest.HandlesRequiredCsvOptionWithoutValue
 39: [       OK ] FileNameOptionTest.HandlesRequiredCsvOptionWithoutValue (0 ms)
-39: [----------] 10 tests from FileNameOptionTest (0 ms total)
+39: [----------] 10 tests from FileNameOptionTest (2 ms total)
 39: 
 39: [----------] 15 tests from FileNameOptionManagerTest
 39: [ RUN      ] FileNameOptionManagerTest.AddsMissingExtension
@@ -225942,7 +226333,7 @@
 39: [ RUN      ] OptionsAssignerIntegerTest.HandlesInvalidValue
 39: [       OK ] OptionsAssignerIntegerTest.HandlesInvalidValue (0 ms)
 39: [ RUN      ] OptionsAssignerIntegerTest.HandlesOverflow
-39: [       OK ] OptionsAssignerIntegerTest.HandlesOverflow (0 ms)
+39: [       OK ] OptionsAssignerIntegerTest.HandlesOverflow (2 ms)
 39: [ RUN      ] OptionsAssignerIntegerTest.StoresDefaultValue
 39: [       OK ] OptionsAssignerIntegerTest.StoresDefaultValue (0 ms)
 39: [ RUN      ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet
@@ -225961,7 +226352,7 @@
 39: [       OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue (0 ms)
 39: [ RUN      ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment
 39: [       OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment (0 ms)
-39: [----------] 13 tests from OptionsAssignerIntegerTest (0 ms total)
+39: [----------] 13 tests from OptionsAssignerIntegerTest (2 ms total)
 39: 
 39: [----------] 5 tests from OptionsAssignerDoubleTest
 39: [ RUN      ] OptionsAssignerDoubleTest.StoresSingleValue
@@ -225969,12 +226360,12 @@
 39: [ RUN      ] OptionsAssignerDoubleTest.StoresValueFromFloat
 39: [       OK ] OptionsAssignerDoubleTest.StoresValueFromFloat (0 ms)
 39: [ RUN      ] OptionsAssignerDoubleTest.HandlesEmptyValue
-39: [       OK ] OptionsAssignerDoubleTest.HandlesEmptyValue (0 ms)
+39: [       OK ] OptionsAssignerDoubleTest.HandlesEmptyValue (4 ms)
 39: [ RUN      ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue
 39: [       OK ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue (0 ms)
 39: [ RUN      ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue
 39: [       OK ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue (0 ms)
-39: [----------] 5 tests from OptionsAssignerDoubleTest (0 ms total)
+39: [----------] 5 tests from OptionsAssignerDoubleTest (4 ms total)
 39: 
 39: [----------] 9 tests from OptionsAssignerStringTest
 39: [ RUN      ] OptionsAssignerStringTest.StoresSingleValue
@@ -225986,7 +226377,7 @@
 39: [ RUN      ] OptionsAssignerStringTest.HandlesIncorrectEnumValue
 39: [       OK ] OptionsAssignerStringTest.HandlesIncorrectEnumValue (0 ms)
 39: [ RUN      ] OptionsAssignerStringTest.CompletesEnumValue
-39: [       OK ] OptionsAssignerStringTest.CompletesEnumValue (0 ms)
+39: [       OK ] OptionsAssignerStringTest.CompletesEnumValue (2 ms)
 39: [ RUN      ] OptionsAssignerStringTest.HandlesEnumWithNoValue
 39: [       OK ] OptionsAssignerStringTest.HandlesEnumWithNoValue (0 ms)
 39: [ RUN      ] OptionsAssignerStringTest.HandlesEnumDefaultValue
@@ -225995,7 +226386,7 @@
 39: [       OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable (0 ms)
 39: [ RUN      ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector
 39: [       OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector (0 ms)
-39: [----------] 9 tests from OptionsAssignerStringTest (0 ms total)
+39: [----------] 9 tests from OptionsAssignerStringTest (2 ms total)
 39: 
 39: [----------] 6 tests from OptionsAssignerEnumTest
 39: [ RUN      ] OptionsAssignerEnumTest.StoresSingleValue
@@ -226014,7 +226405,7 @@
 39: 
 39: [----------] 8 tests from RepeatingOptionSectionTest
 39: [ RUN      ] RepeatingOptionSectionTest.HandlesNoInstance
-39: [       OK ] RepeatingOptionSectionTest.HandlesNoInstance (0 ms)
+39: [       OK ] RepeatingOptionSectionTest.HandlesNoInstance (2 ms)
 39: [ RUN      ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption
 39: [       OK ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption (0 ms)
 39: [ RUN      ] RepeatingOptionSectionTest.HandlesSingleInstance
@@ -226029,7 +226420,7 @@
 39: [       OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault (0 ms)
 39: [ RUN      ] RepeatingOptionSectionTest.HandlesNestedSections
 39: [       OK ] RepeatingOptionSectionTest.HandlesNestedSections (0 ms)
-39: [----------] 8 tests from RepeatingOptionSectionTest (0 ms total)
+39: [----------] 8 tests from RepeatingOptionSectionTest (2 ms total)
 39: 
 39: [----------] 1 test from TimeUnitManagerTest
 39: [ RUN      ] TimeUnitManagerTest.BasicOperations
@@ -226049,10 +226440,10 @@
 39: 
 39: [----------] 2 tests from TreeValueSupportAssignTest
 39: [ RUN      ] TreeValueSupportAssignTest.AssignsFromTree
-39: [       OK ] TreeValueSupportAssignTest.AssignsFromTree (0 ms)
+39: [       OK ] TreeValueSupportAssignTest.AssignsFromTree (4 ms)
 39: [ RUN      ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays
-39: [       OK ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays (0 ms)
-39: [----------] 2 tests from TreeValueSupportAssignTest (0 ms total)
+39: [       OK ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays (2 ms)
+39: [----------] 2 tests from TreeValueSupportAssignTest (7 ms total)
 39: 
 39: [----------] 1 test from TreeValueSupportAssignErrorTest
 39: [ RUN      ] TreeValueSupportAssignErrorTest.HandlesInvalidValue
@@ -226065,16 +226456,16 @@
 39: [ RUN      ] TreeValueSupportCheckTest.HandlesMatchingTree
 39: [       OK ] TreeValueSupportCheckTest.HandlesMatchingTree (0 ms)
 39: [ RUN      ] TreeValueSupportCheckTest.HandlesSmallerTree1
-39: [       OK ] TreeValueSupportCheckTest.HandlesSmallerTree1 (0 ms)
+39: [       OK ] TreeValueSupportCheckTest.HandlesSmallerTree1 (2 ms)
 39: [ RUN      ] TreeValueSupportCheckTest.HandlesSmallerTree2
 39: [       OK ] TreeValueSupportCheckTest.HandlesSmallerTree2 (0 ms)
 39: [ RUN      ] TreeValueSupportCheckTest.DetectsExtraValue
 39: [       OK ] TreeValueSupportCheckTest.DetectsExtraValue (0 ms)
-39: [----------] 5 tests from TreeValueSupportCheckTest (0 ms total)
+39: [----------] 5 tests from TreeValueSupportCheckTest (2 ms total)
 39: 
 39: [----------] 6 tests from TreeValueSupportAdjustTest
 39: [ RUN      ] TreeValueSupportAdjustTest.FillsDefaultValues
-39: [       OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms)
+39: [       OK ] TreeValueSupportAdjustTest.FillsDefaultValues (4 ms)
 39: [ RUN      ] TreeValueSupportAdjustTest.FillsDefaultVectorValues
 39: [       OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms)
 39: [ RUN      ] TreeValueSupportAdjustTest.FillsDefaultObjectValues
@@ -226085,7 +226476,7 @@
 39: [       OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms)
 39: [ RUN      ] TreeValueSupportAdjustTest.OrdersValues
 39: [       OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms)
-39: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total)
+39: [----------] 6 tests from TreeValueSupportAdjustTest (5 ms total)
 39: 
 39: [----------] 7 tests from TreeValueSupportTest
 39: [ RUN      ] TreeValueSupportTest.SupportsBooleanOption
@@ -226097,17 +226488,17 @@
 39: [ RUN      ] TreeValueSupportTest.SupportsStringOption
 39: [       OK ] TreeValueSupportTest.SupportsStringOption (0 ms)
 39: [ RUN      ] TreeValueSupportTest.SupportsFloatOption
-39: [       OK ] TreeValueSupportTest.SupportsFloatOption (0 ms)
+39: [       OK ] TreeValueSupportTest.SupportsFloatOption (2 ms)
 39: [ RUN      ] TreeValueSupportTest.SupportsDoubleOption
 39: [       OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms)
 39: [ RUN      ] TreeValueSupportTest.SupportsEnumOption
 39: [       OK ] TreeValueSupportTest.SupportsEnumOption (0 ms)
-39: [----------] 7 tests from TreeValueSupportTest (0 ms total)
+39: [----------] 7 tests from TreeValueSupportTest (3 ms total)
 39: 
 39: [----------] Global test environment tear-down
-39: [==========] 111 tests from 18 test suites ran. (2 ms total)
+39: [==========] 111 tests from 18 test suites ran. (46 ms total)
 39: [  PASSED  ] 111 tests.
-39/91 Test #39: OptionsUnitTests .............................   Passed    0.33 sec
+39/91 Test #39: OptionsUnitTests .............................   Passed    0.13 sec
 test 40
       Start 40: PbcutilUnitTest
 
@@ -226130,7 +226521,7 @@
 40: 
 40: [----------] 5 tests from PbcTest
 40: [ RUN      ] PbcTest.CalcShiftsWorks
-40: [       OK ] PbcTest.CalcShiftsWorks (2 ms)
+40: [       OK ] PbcTest.CalcShiftsWorks (0 ms)
 40: [ RUN      ] PbcTest.PutAtomsInCubicBoxAlreadyInBox
 40: [       OK ] PbcTest.PutAtomsInCubicBoxAlreadyInBox (0 ms)
 40: [ RUN      ] PbcTest.PutAtomsInCubicBoxFromOutsideBox
@@ -226139,7 +226530,7 @@
 40: [       OK ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox (0 ms)
 40: [ RUN      ] PbcTest.PutAtomsInBoxHandlesInf
 40: [       OK ] PbcTest.PutAtomsInBoxHandlesInf (0 ms)
-40: [----------] 5 tests from PbcTest (2 ms total)
+40: [----------] 5 tests from PbcTest (0 ms total)
 40: 
 40: [----------] 2 tests from PbcEnumsTest
 40: [ RUN      ] PbcEnumsTest.CenteringTypeNamesAreCorrect
@@ -226203,12 +226594,12 @@
 40: [       OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms)
 40: [ RUN      ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26
 40: [       OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms)
-40: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (2 ms total)
+40: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (4 ms total)
 40: 
 40: [----------] Global test environment tear-down
 40: [==========] 37 tests from 5 test suites ran. (5 ms total)
 40: [  PASSED  ] 37 tests.
-40/91 Test #40: PbcutilUnitTest ..............................   Passed    0.20 sec
+40/91 Test #40: PbcutilUnitTest ..............................   Passed    0.10 sec
 test 41
       Start 41: RandomUnitTests
 
@@ -226230,14 +226621,14 @@
 41: 
 41: [----------] 4 tests from GammaDistributionTest
 41: [ RUN      ] GammaDistributionTest.Output
-41: [       OK ] GammaDistributionTest.Output (0 ms)
+41: [       OK ] GammaDistributionTest.Output (3 ms)
 41: [ RUN      ] GammaDistributionTest.Logical
 41: [       OK ] GammaDistributionTest.Logical (0 ms)
 41: [ RUN      ] GammaDistributionTest.Reset
 41: [       OK ] GammaDistributionTest.Reset (0 ms)
 41: [ RUN      ] GammaDistributionTest.AltParam
 41: [       OK ] GammaDistributionTest.AltParam (0 ms)
-41: [----------] 4 tests from GammaDistributionTest (0 ms total)
+41: [----------] 4 tests from GammaDistributionTest (3 ms total)
 41: 
 41: [----------] 4 tests from NormalDistributionTest
 41: [ RUN      ] NormalDistributionTest.Output
@@ -226257,7 +226648,7 @@
 41: 
 41: [----------] 6 tests from TabulatedNormalDistributionTest
 41: [ RUN      ] TabulatedNormalDistributionTest.Output14
-41: [       OK ] TabulatedNormalDistributionTest.Output14 (2 ms)
+41: [       OK ] TabulatedNormalDistributionTest.Output14 (0 ms)
 41: [ RUN      ] TabulatedNormalDistributionTest.Output16
 41: [       OK ] TabulatedNormalDistributionTest.Output16 (0 ms)
 41: [ RUN      ] TabulatedNormalDistributionTest.OutputDouble14
@@ -226268,7 +226659,7 @@
 41: [       OK ] TabulatedNormalDistributionTest.Reset (0 ms)
 41: [ RUN      ] TabulatedNormalDistributionTest.AltParam
 41: [       OK ] TabulatedNormalDistributionTest.AltParam (0 ms)
-41: [----------] 6 tests from TabulatedNormalDistributionTest (2 ms total)
+41: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total)
 41: 
 41: [----------] 1 test from TabulatedNormalDistributionTableTest
 41: [ RUN      ] TabulatedNormalDistributionTableTest.HasValidProperties
@@ -226336,9 +226727,9 @@
 41: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total)
 41: 
 41: [----------] Global test environment tear-down
-41: [==========] 44 tests from 10 test suites ran. (6 ms total)
+41: [==========] 44 tests from 10 test suites ran. (7 ms total)
 41: [  PASSED  ] 44 tests.
-41/91 Test #41: RandomUnitTests ..............................   Passed    0.35 sec
+41/91 Test #41: RandomUnitTests ..............................   Passed    0.09 sec
 test 42
       Start 42: RestraintTests
 
@@ -226355,7 +226746,7 @@
 42: [----------] Global test environment tear-down
 42: [==========] 1 test from 1 test suite ran. (0 ms total)
 42: [  PASSED  ] 1 test.
-42/91 Test #42: RestraintTests ...............................   Passed    0.33 sec
+42/91 Test #42: RestraintTests ...............................   Passed    0.07 sec
 test 43
       Start 43: TableUnitTests
 
@@ -226368,9 +226759,9 @@
 43: [ RUN      ] SplineTableTest/0.HandlesIncorrectInput
 43: [       OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms)
 43: [ RUN      ] SplineTableTest/0.Sinc
-43: [       OK ] SplineTableTest/0.Sinc (2 ms)
+43: [       OK ] SplineTableTest/0.Sinc (0 ms)
 43: [ RUN      ] SplineTableTest/0.LJ12
-43: [       OK ] SplineTableTest/0.LJ12 (13 ms)
+43: [       OK ] SplineTableTest/0.LJ12 (8 ms)
 43: [ RUN      ] SplineTableTest/0.PmeCorrection
 43: [       OK ] SplineTableTest/0.PmeCorrection (0 ms)
 43: [ RUN      ] SplineTableTest/0.HandlesIncorrectNumericalInput
@@ -226378,14 +226769,14 @@
 43: [ RUN      ] SplineTableTest/0.NumericalInputPmeCorr
 43: [       OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms)
 43: [ RUN      ] SplineTableTest/0.TwoFunctions
-43: [       OK ] SplineTableTest/0.TwoFunctions (13 ms)
+43: [       OK ] SplineTableTest/0.TwoFunctions (15 ms)
 43: [ RUN      ] SplineTableTest/0.ThreeFunctions
-43: [       OK ] SplineTableTest/0.ThreeFunctions (22 ms)
+43: [       OK ] SplineTableTest/0.ThreeFunctions (16 ms)
 43: [ RUN      ] SplineTableTest/0.Simd
-43: [       OK ] SplineTableTest/0.Simd (2 ms)
+43: [       OK ] SplineTableTest/0.Simd (3 ms)
 43: [ RUN      ] SplineTableTest/0.SimdTwoFunctions
-43: [       OK ] SplineTableTest/0.SimdTwoFunctions (12 ms)
-43: [----------] 10 tests from SplineTableTest/0 (68 ms total)
+43: [       OK ] SplineTableTest/0.SimdTwoFunctions (11 ms)
+43: [----------] 10 tests from SplineTableTest/0 (58 ms total)
 43: 
 43: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable
 43: [ RUN      ] SplineTableTest/1.HandlesIncorrectInput
@@ -226401,19 +226792,19 @@
 43: [ RUN      ] SplineTableTest/1.NumericalInputPmeCorr
 43: [       OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms)
 43: [ RUN      ] SplineTableTest/1.TwoFunctions
-43: [       OK ] SplineTableTest/1.TwoFunctions (9 ms)
+43: [       OK ] SplineTableTest/1.TwoFunctions (1 ms)
 43: [ RUN      ] SplineTableTest/1.ThreeFunctions
 43: [       OK ] SplineTableTest/1.ThreeFunctions (1 ms)
 43: [ RUN      ] SplineTableTest/1.Simd
 43: [       OK ] SplineTableTest/1.Simd (0 ms)
 43: [ RUN      ] SplineTableTest/1.SimdTwoFunctions
 43: [       OK ] SplineTableTest/1.SimdTwoFunctions (1 ms)
-43: [----------] 10 tests from SplineTableTest/1 (14 ms total)
+43: [----------] 10 tests from SplineTableTest/1 (8 ms total)
 43: 
 43: [----------] Global test environment tear-down
-43: [==========] 20 tests from 2 test suites ran. (83 ms total)
+43: [==========] 20 tests from 2 test suites ran. (67 ms total)
 43: [  PASSED  ] 20 tests.
-43/91 Test #43: TableUnitTests ...............................   Passed    0.40 sec
+43/91 Test #43: TableUnitTests ...............................   Passed    0.16 sec
 test 44
       Start 44: TaskAssignmentUnitTests
 
@@ -226431,13 +226822,13 @@
 44: 
 44: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest
 44: [ RUN      ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow
-44: [       OK ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow (0 ms)
-44: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total)
+44: [       OK ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow (2 ms)
+44: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (2 ms total)
 44: 
 44: [----------] Global test environment tear-down
-44: [==========] 3 tests from 2 test suites ran. (0 ms total)
+44: [==========] 3 tests from 2 test suites ran. (2 ms total)
 44: [  PASSED  ] 3 tests.
-44/91 Test #44: TaskAssignmentUnitTests ......................   Passed    0.25 sec
+44/91 Test #44: TaskAssignmentUnitTests ......................   Passed    0.09 sec
 test 45
       Start 45: GmxTimingTests
 
@@ -226456,15 +226847,15 @@
 45: [ RUN      ] TimingTest.SubElementNoCountingWorks
 45: [       OK ] TimingTest.SubElementNoCountingWorks (0 ms)
 45: [ RUN      ] TimingTest.RunWallCycle
-45: [       OK ] TimingTest.RunWallCycle (5 ms)
+45: [       OK ] TimingTest.RunWallCycle (1 ms)
 45: [ RUN      ] TimingTest.RunWallCycleSub
 45: [       OK ] TimingTest.RunWallCycleSub (0 ms)
-45: [----------] 6 tests from TimingTest (5 ms total)
+45: [----------] 6 tests from TimingTest (1 ms total)
 45: 
 45: [----------] Global test environment tear-down
-45: [==========] 6 tests from 1 test suite ran. (11 ms total)
+45: [==========] 6 tests from 1 test suite ran. (1 ms total)
 45: [  PASSED  ] 6 tests.
-45/91 Test #45: GmxTimingTests ...............................   Passed    0.18 sec
+45/91 Test #45: GmxTimingTests ...............................   Passed    0.09 sec
 test 46
       Start 46: TopologyTest
 
@@ -226493,7 +226884,7 @@
 46: 
 46: [----------] 6 tests from InteractionListTest
 46: [ RUN      ] InteractionListTest.EmptyWorks
-46: [       OK ] InteractionListTest.EmptyWorks (0 ms)
+46: [       OK ] InteractionListTest.EmptyWorks (2 ms)
 46: [ RUN      ] InteractionListTest.CanAddInteractionArray
 46: [       OK ] InteractionListTest.CanAddInteractionArray (0 ms)
 46: [ RUN      ] InteractionListTest.CanAddInteractionArrayMultipleAtoms
@@ -226504,7 +226895,7 @@
 46: [       OK ] InteractionListTest.CanAddListToOtherList (0 ms)
 46: [ RUN      ] InteractionListTest.ClearingWorks
 46: [       OK ] InteractionListTest.ClearingWorks (0 ms)
-46: [----------] 6 tests from InteractionListTest (0 ms total)
+46: [----------] 6 tests from InteractionListTest (2 ms total)
 46: 
 46: [----------] 3 tests from IndexTest
 46: [ RUN      ] IndexTest.AnalyseWorksDefaultGroups
@@ -226518,7 +226909,7 @@
 46:          be removed in a future GROMACS version. Please, consider
 46:          using another file format for your input.
 46: 
-46: [       OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms)
+46: [       OK ] IndexTest.AnalyseWorksDefaultGroups (5 ms)
 46: [ RUN      ] IndexTest.WriteIndexWorks
 46: 
 46: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -226530,7 +226921,7 @@
 46:          be removed in a future GROMACS version. Please, consider
 46:          using another file format for your input.
 46: 
-46: [       OK ] IndexTest.WriteIndexWorks (1 ms)
+46: [       OK ] IndexTest.WriteIndexWorks (2 ms)
 46: [ RUN      ] IndexTest.WriteAndReadIndexWorks
 46: 
 46: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -226542,19 +226933,19 @@
 46:          be removed in a future GROMACS version. Please, consider
 46:          using another file format for your input.
 46: 
-46: [       OK ] IndexTest.WriteAndReadIndexWorks (1 ms)
-46: [----------] 3 tests from IndexTest (5 ms total)
+46: [       OK ] IndexTest.WriteAndReadIndexWorks (2 ms)
+46: [----------] 3 tests from IndexTest (10 ms total)
 46: 
 46: [----------] 4 tests from MtopTest
 46: [ RUN      ] MtopTest.RangeBasedLoop
-46: [       OK ] MtopTest.RangeBasedLoop (0 ms)
+46: [       OK ] MtopTest.RangeBasedLoop (2 ms)
 46: [ RUN      ] MtopTest.Operators
 46: [       OK ] MtopTest.Operators (0 ms)
 46: [ RUN      ] MtopTest.CanFindResidueStartAndEndAtoms
-46: [       OK ] MtopTest.CanFindResidueStartAndEndAtoms (0 ms)
+46: [       OK ] MtopTest.CanFindResidueStartAndEndAtoms (2 ms)
 46: [ RUN      ] MtopTest.CanSortPerturbedInteractionsCorrectly
 46: [       OK ] MtopTest.CanSortPerturbedInteractionsCorrectly (0 ms)
-46: [----------] 4 tests from MtopTest (0 ms total)
+46: [----------] 4 tests from MtopTest (4 ms total)
 46: 
 46: [----------] 2 tests from IListRangeTest
 46: [ RUN      ] IListRangeTest.RangeBasedLoopWorks
@@ -226596,7 +226987,7 @@
 46: [ RUN      ] LegacySymtabTest.EmptyOnOpen
 46: [       OK ] LegacySymtabTest.EmptyOnOpen (0 ms)
 46: [ RUN      ] LegacySymtabTest.AddSingleEntry
-46: [       OK ] LegacySymtabTest.AddSingleEntry (0 ms)
+46: [       OK ] LegacySymtabTest.AddSingleEntry (2 ms)
 46: [ RUN      ] LegacySymtabTest.AddTwoDistinctEntries
 46: [       OK ] LegacySymtabTest.AddTwoDistinctEntries (0 ms)
 46: [ RUN      ] LegacySymtabTest.TryToAddDuplicates
@@ -226605,7 +226996,7 @@
 46: [       OK ] LegacySymtabTest.AddLargeNumberOfEntries (0 ms)
 46: [ RUN      ] LegacySymtabTest.NoDuplicatesInLargeTable
 46: [       OK ] LegacySymtabTest.NoDuplicatesInLargeTable (0 ms)
-46: [----------] 6 tests from LegacySymtabTest (0 ms total)
+46: [----------] 6 tests from LegacySymtabTest (2 ms total)
 46: 
 46: [----------] 5 tests from TopSortTest
 46: [ RUN      ] TopSortTest.WorksOnEmptyIdef
@@ -226837,15 +227228,15 @@
 46: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms)
 46: [ RUN      ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53
 46: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms)
-46: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (4 ms total)
+46: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (8 ms total)
 46: 
 46: [----------] Global test environment tear-down
-46: [==========] 153 tests from 10 test suites ran. (12 ms total)
+46: [==========] 153 tests from 10 test suites ran. (32 ms total)
 46: [  PASSED  ] 153 tests.
 46: 
 46:   YOU HAVE 1 DISABLED TEST
 46: 
-46/91 Test #46: TopologyTest .................................   Passed    0.12 sec
+46/91 Test #46: TopologyTest .................................   Passed    0.13 sec
 test 47
       Start 47: PullTest
 
@@ -226856,7 +227247,7 @@
 47: [----------] Global test environment set-up.
 47: [----------] 10 tests from PullTest
 47: [ RUN      ] PullTest.MaxPullDistanceXyzScrewBox
-47: [       OK ] PullTest.MaxPullDistanceXyzScrewBox (4 ms)
+47: [       OK ] PullTest.MaxPullDistanceXyzScrewBox (0 ms)
 47: [ RUN      ] PullTest.MaxPullDistanceXyzCubicBox
 47: [       OK ] PullTest.MaxPullDistanceXyzCubicBox (0 ms)
 47: [ RUN      ] PullTest.MaxPullDistanceXyzTricBox
@@ -226875,12 +227266,12 @@
 47: [       OK ] PullTest.TransformationCoordTimeNotAllowed (0 ms)
 47: [ RUN      ] PullTest.TransformationCoordDummyExpression
 47: [       OK ] PullTest.TransformationCoordDummyExpression (0 ms)
-47: [----------] 10 tests from PullTest (5 ms total)
+47: [----------] 10 tests from PullTest (0 ms total)
 47: 
 47: [----------] Global test environment tear-down
-47: [==========] 10 tests from 1 test suite ran. (5 ms total)
+47: [==========] 10 tests from 1 test suite ran. (1 ms total)
 47: [  PASSED  ] 10 tests.
-47/91 Test #47: PullTest .....................................   Passed    0.09 sec
+47/91 Test #47: PullTest .....................................   Passed    0.10 sec
 test 48
       Start 48: SimdUnitTests
 
@@ -227016,11 +227407,11 @@
 48: 
 48: [----------] 37 tests from SimdScalarMathTest
 48: [ RUN      ] SimdScalarMathTest.copysign
-48: [       OK ] SimdScalarMathTest.copysign (0 ms)
+48: [       OK ] SimdScalarMathTest.copysign (2 ms)
 48: [ RUN      ] SimdScalarMathTest.invsqrtPair
 48: [       OK ] SimdScalarMathTest.invsqrtPair (0 ms)
 48: [ RUN      ] SimdScalarMathTest.inv
-48: [       OK ] SimdScalarMathTest.inv (0 ms)
+48: [       OK ] SimdScalarMathTest.inv (2 ms)
 48: [ RUN      ] SimdScalarMathTest.maskzInvsqrt
 48: [       OK ] SimdScalarMathTest.maskzInvsqrt (0 ms)
 48: [ RUN      ] SimdScalarMathTest.log
@@ -227089,7 +227480,7 @@
 48: [       OK ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy (0 ms)
 48: [ RUN      ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy
 48: [       OK ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy (0 ms)
-48: [----------] 37 tests from SimdScalarMathTest (0 ms total)
+48: [----------] 37 tests from SimdScalarMathTest (4 ms total)
 48: 
 48: [----------] 1 test from SimdTest
 48: [ RUN      ] SimdTest.GmxAligned
@@ -227098,7 +227489,7 @@
 48: 
 48: [----------] 42 tests from SimdFloatingpointTest
 48: [ RUN      ] SimdFloatingpointTest.setZero
-48: [       OK ] SimdFloatingpointTest.setZero (0 ms)
+48: [       OK ] SimdFloatingpointTest.setZero (2 ms)
 48: [ RUN      ] SimdFloatingpointTest.set
 48: [       OK ] SimdFloatingpointTest.set (0 ms)
 48: [ RUN      ] SimdFloatingpointTest.add
@@ -227181,11 +227572,11 @@
 48: [       OK ] SimdFloatingpointTest.cvtFloat2Double (0 ms)
 48: [ RUN      ] SimdFloatingpointTest.cvtDouble2Float
 48: [       OK ] SimdFloatingpointTest.cvtDouble2Float (0 ms)
-48: [----------] 42 tests from SimdFloatingpointTest (0 ms total)
+48: [----------] 42 tests from SimdFloatingpointTest (2 ms total)
 48: 
 48: [----------] 16 tests from SimdFloatingpointUtilTest
 48: [ RUN      ] SimdFloatingpointUtilTest.gatherLoadTranspose4
-48: [       OK ] SimdFloatingpointUtilTest.gatherLoadTranspose4 (0 ms)
+48: [       OK ] SimdFloatingpointUtilTest.gatherLoadTranspose4 (2 ms)
 48: [ RUN      ] SimdFloatingpointUtilTest.gatherLoadTranspose2
 48: [       OK ] SimdFloatingpointUtilTest.gatherLoadTranspose2 (0 ms)
 48: [ RUN      ] SimdFloatingpointUtilTest.gatherLoadUTranspose3
@@ -227216,7 +227607,7 @@
 48: [       OK ] SimdFloatingpointUtilTest.load4DuplicateN (0 ms)
 48: [ RUN      ] SimdFloatingpointUtilTest.loadU4NOffset
 48: [       OK ] SimdFloatingpointUtilTest.loadU4NOffset (0 ms)
-48: [----------] 16 tests from SimdFloatingpointUtilTest (0 ms total)
+48: [----------] 16 tests from SimdFloatingpointUtilTest (2 ms total)
 48: 
 48: [----------] 23 tests from SimdIntegerTest
 48: [ RUN      ] SimdIntegerTest.setZero
@@ -227269,7 +227660,7 @@
 48: 
 48: [----------] 56 tests from SimdMathTest
 48: [ RUN      ] SimdMathTest.generateTestPointsFloat
-48: [       OK ] SimdMathTest.generateTestPointsFloat (7 ms)
+48: [       OK ] SimdMathTest.generateTestPointsFloat (5 ms)
 48: [ RUN      ] SimdMathTest.copysign
 48: [       OK ] SimdMathTest.copysign (0 ms)
 48: [ RUN      ] SimdMathTest.invsqrt
@@ -227289,7 +227680,7 @@
 48: [ RUN      ] SimdMathTest.cbrt
 48: [       OK ] SimdMathTest.cbrt (0 ms)
 48: [ RUN      ] SimdMathTest.invcbrt
-48: [       OK ] SimdMathTest.invcbrt (0 ms)
+48: [       OK ] SimdMathTest.invcbrt (1 ms)
 48: [ RUN      ] SimdMathTest.log2
 48: [       OK ] SimdMathTest.log2 (0 ms)
 48: [ RUN      ] SimdMathTest.log
@@ -227299,7 +227690,7 @@
 48: [ RUN      ] SimdMathTest.exp2Unsafe
 48: [       OK ] SimdMathTest.exp2Unsafe (0 ms)
 48: [ RUN      ] SimdMathTest.exp
-48: [       OK ] SimdMathTest.exp (1 ms)
+48: [       OK ] SimdMathTest.exp (0 ms)
 48: [ RUN      ] SimdMathTest.expUnsafe
 48: [       OK ] SimdMathTest.expUnsafe (0 ms)
 48: [ RUN      ] SimdMathTest.pow
@@ -227323,7 +227714,7 @@
 48: [ RUN      ] SimdMathTest.atan
 48: [       OK ] SimdMathTest.atan (0 ms)
 48: [ RUN      ] SimdMathTest.atan2
-48: [       OK ] SimdMathTest.atan2 (3 ms)
+48: [       OK ] SimdMathTest.atan2 (0 ms)
 48: [ RUN      ] SimdMathTest.pmeForceCorrection
 48: [       OK ] SimdMathTest.pmeForceCorrection (0 ms)
 48: [ RUN      ] SimdMathTest.pmePotentialCorrection
@@ -227339,9 +227730,9 @@
 48: [ RUN      ] SimdMathTest.invSingleAccuracy
 48: [       OK ] SimdMathTest.invSingleAccuracy (0 ms)
 48: [ RUN      ] SimdMathTest.cbrtSingleAccuracy
-48: [       OK ] SimdMathTest.cbrtSingleAccuracy (0 ms)
+48: [       OK ] SimdMathTest.cbrtSingleAccuracy (1 ms)
 48: [ RUN      ] SimdMathTest.invcbrtSingleAccuracy
-48: [       OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms)
+48: [       OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms)
 48: [ RUN      ] SimdMathTest.log2SingleAccuracy
 48: [       OK ] SimdMathTest.log2SingleAccuracy (0 ms)
 48: [ RUN      ] SimdMathTest.logSingleAccuracy
@@ -227351,7 +227742,7 @@
 48: [ RUN      ] SimdMathTest.exp2SingleAccuracyUnsafe
 48: [       OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms)
 48: [ RUN      ] SimdMathTest.expSingleAccuracy
-48: [       OK ] SimdMathTest.expSingleAccuracy (0 ms)
+48: [       OK ] SimdMathTest.expSingleAccuracy (1 ms)
 48: [ RUN      ] SimdMathTest.expSingleAccuracyUnsafe
 48: [       OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms)
 48: [ RUN      ] SimdMathTest.powSingleAccuracy
@@ -227365,9 +227756,9 @@
 48: [ RUN      ] SimdMathTest.sinSingleAccuracy
 48: [       OK ] SimdMathTest.sinSingleAccuracy (0 ms)
 48: [ RUN      ] SimdMathTest.cosSingleAccuracy
-48: [       OK ] SimdMathTest.cosSingleAccuracy (0 ms)
+48: [       OK ] SimdMathTest.cosSingleAccuracy (1 ms)
 48: [ RUN      ] SimdMathTest.tanSingleAccuracy
-48: [       OK ] SimdMathTest.tanSingleAccuracy (0 ms)
+48: [       OK ] SimdMathTest.tanSingleAccuracy (1 ms)
 48: [ RUN      ] SimdMathTest.asinSingleAccuracy
 48: [       OK ] SimdMathTest.asinSingleAccuracy (0 ms)
 48: [ RUN      ] SimdMathTest.acosSingleAccuracy
@@ -227380,7 +227771,7 @@
 48: [       OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms)
 48: [ RUN      ] SimdMathTest.pmePotentialCorrectionSingleAccuracy
 48: [       OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms)
-48: [----------] 56 tests from SimdMathTest (27 ms total)
+48: [----------] 56 tests from SimdMathTest (30 ms total)
 48: 
 48: [----------] 1 test from EmptyArrayRefTest
 48: [ RUN      ] EmptyArrayRefTest.IsEmpty
@@ -227532,9 +227923,9 @@
 48: [----------] 1 test from Simd4VectorOperationsTest (0 ms total)
 48: 
 48: [----------] Global test environment tear-down
-48: [==========] 288 tests from 22 test suites ran. (28 ms total)
+48: [==========] 288 tests from 22 test suites ran. (41 ms total)
 48: [  PASSED  ] 288 tests.
-48/91 Test #48: SimdUnitTests ................................   Passed    0.12 sec
+48/91 Test #48: SimdUnitTests ................................   Passed    0.15 sec
 test 49
       Start 49: CompatibilityHelpersTests
 
@@ -227593,7 +227984,7 @@
 50: [----------] Global test environment set-up.
 50: [----------] 7 tests from Entropy
 50: [ RUN      ] Entropy.Schlitter_300_NoLinear
-50: [       OK ] Entropy.Schlitter_300_NoLinear (0 ms)
+50: [       OK ] Entropy.Schlitter_300_NoLinear (5 ms)
 50: [ RUN      ] Entropy.Schlitter_300_Linear
 50: [       OK ] Entropy.Schlitter_300_Linear (0 ms)
 50: [ RUN      ] Entropy.QuasiHarmonic_300_NoLinear
@@ -227606,7 +227997,7 @@
 50: [       OK ] Entropy.EntropyCompare_200_Linear (0 ms)
 50: [ RUN      ] Entropy.EntropyCompare_300_Linear
 50: [       OK ] Entropy.EntropyCompare_300_Linear (0 ms)
-50: [----------] 7 tests from Entropy (0 ms total)
+50: [----------] 7 tests from Entropy (5 ms total)
 50: 
 50: [----------] 2 tests from GmxChiTest
 50: [ RUN      ] GmxChiTest.gmxchiWorksWithAll
@@ -227623,7 +228014,7 @@
 50: Now printing out rotamer occupancies...
 50: Now calculating Chi product trajectories...
 50: 
Printing chiproductLYS1.xvg    and histo-chiprodLYS1.xvg  
Printing chiproductVAL2.xvg    and histo-chiprodVAL2.xvg  
Printing chiproductPHE3.xvg    and histo-chiprodPHE3.xvg  
Printing chiproductARG5.xvg    and histo-chiprodARG5.xvg  
Printing chiproductCYS6.xvg    and histo-chiprodCYS6.xvg  
Printing chiproductGLU7.xvg    and histo-chiprodGLU7.xvg  
Printing chiproductLEU8.xvg    and histo-chiprodLEU8.xvg  
-50: [       OK ] GmxChiTest.gmxchiWorksWithAll (524 ms)
+50: [       OK ] GmxChiTest.gmxchiWorksWithAll (401 ms)
 50: [ RUN      ] GmxChiTest.gmxchiWorksWithr0AndrN
 50: Analyzing from residue 2 to residue 6
 50: 5 residues with dihedrals found
@@ -227638,8 +228029,8 @@
 50: Now printing out rotamer occupancies...
 50: Now calculating Chi product trajectories...
 50: 
Printing chiproductVAL2.xvg    and histo-chiprodVAL2.xvg  
Printing chiproductPHE3.xvg    and histo-chiprodPHE3.xvg  
Printing chiproductARG5.xvg    and histo-chiprodARG5.xvg  
Printing chiproductCYS6.xvg    and histo-chiprodCYS6.xvg  
-50: [       OK ] GmxChiTest.gmxchiWorksWithr0AndrN (202 ms)
-50: [----------] 2 tests from GmxChiTest (830 ms total)
+50: [       OK ] GmxChiTest.gmxchiWorksWithr0AndrN (196 ms)
+50: [----------] 2 tests from GmxChiTest (669 ms total)
 50: 
 50: [----------] 10 tests from MindistTest
 50: [ RUN      ] MindistTest.mindistWorksWithSingleAtoms
@@ -227653,7 +228044,7 @@
 50: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 50: Selected 0: 'atom1'
 50: Selected 1: 'atom2'
-50: [       OK ] MindistTest.mindistWorksWithSingleAtoms (6 ms)
+50: [       OK ] MindistTest.mindistWorksWithSingleAtoms (8 ms)
 50: [ RUN      ] MindistTest.mindistWorksWithMultipleAtoms
 50: Group     0 (          atom1) has     1 elements
 50: Group     1 (          atom2) has     1 elements
@@ -227677,7 +228068,7 @@
 50: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 50: Selected 0: 'atom1'
 50: Selected 1: 'atom2'
-50: [       OK ] MindistTest.mindistDoesNotPickUpContacts (1 ms)
+50: [       OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms)
 50: [ RUN      ] MindistTest.mindistPicksUpContacts
 50: Group     0 (          atom1) has     1 elements
 50: Group     1 (          atom2) has     1 elements
@@ -227810,7 +228201,7 @@
 50: Group     2 (            SOL) has     6 elements
 50: Select a group: 
Reading frame       0 time    0.000   
Reading frame       1 time    1.000   
Last frame          1 time    1.000   
 50: Selected 0: 'System'
-50: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (6 ms)
+50: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms)
 50: [ RUN      ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0
 50: Group     0 (         System) has     6 elements
 50: Group     1 (          Water) has     6 elements
@@ -227856,7 +228247,7 @@
 50:          using another file format for your input.
 50: 
 50: Selected 0: 'System'
-50: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms)
+50: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (0 ms)
 50: [ RUN      ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2
 50: Group     0 (         System) has     6 elements
 50: Group     1 (          Water) has     6 elements
@@ -227880,7 +228271,7 @@
 50:          using another file format for your input.
 50: 
 50: Selected 0: 'System'
-50: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (3 ms)
+50: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms)
 50: [ RUN      ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3
 50: Group     0 (         System) has     6 elements
 50: Group     1 (          Water) has     6 elements
@@ -227951,12 +228342,12 @@
 50: 
 50: Selected 0: 'System'
 50: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms)
-50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (18 ms total)
+50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (10 ms total)
 50: 
 50: [----------] Global test environment tear-down
-50: [==========] 31 tests from 4 test suites ran. (860 ms total)
+50: [==========] 31 tests from 4 test suites ran. (697 ms total)
 50: [  PASSED  ] 31 tests.
-50/91 Test #50: GmxAnaTest ...................................   Passed    0.99 sec
+50/91 Test #50: GmxAnaTest ...................................   Passed    0.79 sec
 test 51
       Start 51: GmxPreprocessTests
 
@@ -227967,7 +228358,7 @@
 51: [----------] Global test environment set-up.
 51: [----------] 4 tests from GenconfTest
 51: [ RUN      ] GenconfTest.nbox_Works
-51: [       OK ] GenconfTest.nbox_Works (0 ms)
+51: [       OK ] GenconfTest.nbox_Works (1 ms)
 51: [ RUN      ] GenconfTest.nbox_norenumber_Works
 51: [       OK ] GenconfTest.nbox_norenumber_Works (0 ms)
 51: [ RUN      ] GenconfTest.nbox_dist_Works
@@ -227985,7 +228376,7 @@
 51: center of geometry: 1.733667, 1.477000, 0.905167
 51: center of geometry: 1.733667, 1.477000, 0.905167
 51: center of geometry: 1.733667, 1.477000, 0.905167
-51: [       OK ] GenconfTest.nbox_rot_Works (1 ms)
+51: [       OK ] GenconfTest.nbox_rot_Works (0 ms)
 51: [----------] 4 tests from GenconfTest (2 ms total)
 51: 
 51: [----------] 2 tests from GenionTest
@@ -228036,7 +228427,7 @@
 51: Replacing solvent molecule 155 (atom 465) with CL
 51: Replacing solvent molecule 99 (atom 297) with CL
 51: 
-51: Setting the LD random seed to -18155585
+51: Setting the LD random seed to -69304421
 51: 
 51: Generated 331705 of the 331705 non-bonded parameter combinations
 51: 
@@ -228054,7 +228445,7 @@
 51: Will try to add 4 NA ions and 4 CL ions.
 51: Select a continuous group of solvent molecules
 51: Selected 1: 'Water'
-51: [       OK ] GenionTest.HighConcentrationIonPlacement (167 ms)
+51: [       OK ] GenionTest.HighConcentrationIonPlacement (179 ms)
 51: [ RUN      ] GenionTest.NoIonPlacement
 51: 
 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]:
@@ -228086,7 +228477,7 @@
 51: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 51: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 51: No ions to add, will just copy input configuration.
-51: Setting the LD random seed to -85460361
+51: Setting the LD random seed to -143145101
 51: 
 51: Generated 331705 of the 331705 non-bonded parameter combinations
 51: 
@@ -228101,8 +228492,8 @@
 51: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 51: 
 51: This run will generate roughly 0 Mb of data
-51: [       OK ] GenionTest.NoIonPlacement (153 ms)
-51: [----------] 2 tests from GenionTest (321 ms total)
+51: [       OK ] GenionTest.NoIonPlacement (142 ms)
+51: [----------] 2 tests from GenionTest (322 ms total)
 51: 
 51: [----------] 1 test from GenRestrTest
 51: [ RUN      ] GenRestrTest.SimpleRestraintsGenerated
@@ -228120,8 +228511,8 @@
 51: Group     9 (    SideChain-H) has    35 elements
 51: Select a group: Select group to position restrain
 51: Selected 3: 'C-alpha'
-51: [       OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms)
-51: [----------] 1 test from GenRestrTest (1 ms total)
+51: [       OK ] GenRestrTest.SimpleRestraintsGenerated (0 ms)
+51: [----------] 1 test from GenRestrTest (0 ms total)
 51: 
 51: [----------] 9 tests from PreprocessingAtomTypesTest
 51: [ RUN      ] PreprocessingAtomTypesTest.EmptyOnCreate
@@ -228190,7 +228581,7 @@
 51: 
 51: There were 2 NOTEs
 51: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-51: Setting the LD random seed to -1073744717
+51: Setting the LD random seed to 2113875951
 51: 
 51: Generated 10 of the 10 non-bonded parameter combinations
 51: 
@@ -228198,7 +228589,7 @@
 51: 
 51: Excluding 0 bonded neighbours molecule type 'A'
 51: 
-51: Setting gen_seed to 1543230813
+51: Setting gen_seed to -536873988
 51: 
 51: Velocities were taken from a Maxwell distribution at 300 K
 51: Analysing residue names:
@@ -228214,8 +228605,8 @@
 51: Note that mdrun will redetermine rlist based on the actual pair-list setup
 51: 
 51: This run will generate roughly 0 Mb of data
-51: [       OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (6 ms)
-51: [----------] 1 test from GromppDirectiveTest (6 ms total)
+51: [       OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (2 ms)
+51: [----------] 1 test from GromppDirectiveTest (2 ms total)
 51: 
 51: [----------] 5 tests from InsertMoleculesTest
 51: [ RUN      ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration
@@ -228314,7 +228705,7 @@
 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro
 51: 
 51: Output configuration contains 10 atoms in 4 residues
-51: [       OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (5 ms)
+51: [       OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (0 ms)
 51: [ RUN      ] InsertMoleculesTest.InsertsMoleculesWithReplacement
 51: Reading solute configuration
 51: Initialising inter-atomic distances...
@@ -228384,8 +228775,8 @@
 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro
 51: 
 51: Output configuration contains 6 atoms in 3 residues
-51: [       OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (3 ms)
-51: [----------] 5 tests from InsertMoleculesTest (13 ms total)
+51: [       OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms)
+51: [----------] 5 tests from InsertMoleculesTest (5 ms total)
 51: 
 51: [----------] 3 tests from MassRepartitioning
 51: [ RUN      ] MassRepartitioning.ValidCaseWorks
@@ -228418,7 +228809,7 @@
 51:   For a correct single-point energy evaluation with nsteps = 0, use
 51:   continuation = yes to avoid constraining the input coordinates.
 51: 
-51: [       OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms)
+51: [       OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms)
 51: [ RUN      ] GetIrTest.RejectsNonCommentLineWithNoEquals
 51: [       OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (0 ms)
 51: [ RUN      ] GetIrTest.AcceptsKeyWithoutValue
@@ -228427,7 +228818,7 @@
 51:   For a correct single-point energy evaluation with nsteps = 0, use
 51:   continuation = yes to avoid constraining the input coordinates.
 51: 
-51: [       OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms)
+51: [       OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms)
 51: [ RUN      ] GetIrTest.RejectsValueWithoutKey
 51: [       OK ] GetIrTest.RejectsValueWithoutKey (0 ms)
 51: [ RUN      ] GetIrTest.RejectsEmptyKeyAndEmptyValue
@@ -228533,7 +228924,7 @@
 51:   For a correct single-point energy evaluation with nsteps = 0, use
 51:   continuation = yes to avoid constraining the input coordinates.
 51: 
-51: [       OK ] GetIrTest.MtsCheckSDNotSupported (2 ms)
+51: [       OK ] GetIrTest.MtsCheckSDNotSupported (1 ms)
 51: [ RUN      ] GetIrTest.AcceptsElectricField
 51: 
 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]:
@@ -228547,7 +228938,7 @@
 51:   For a correct single-point energy evaluation with nsteps = 0, use
 51:   continuation = yes to avoid constraining the input coordinates.
 51: 
-51: [       OK ] GetIrTest.AcceptsElectricFieldPulsed (2 ms)
+51: [       OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms)
 51: [ RUN      ] GetIrTest.AcceptsElectricFieldOscillating
 51: 
 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]:
@@ -228563,7 +228954,7 @@
 51:   For a correct single-point energy evaluation with nsteps = 0, use
 51:   continuation = yes to avoid constraining the input coordinates.
 51: 
-51: [       OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms)
+51: [       OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms)
 51: [ RUN      ] GetIrTest.RejectsImplicitSolventYes
 51: [       OK ] GetIrTest.RejectsImplicitSolventYes (0 ms)
 51: [ RUN      ] GetIrTest.AcceptsMimic
@@ -228586,7 +228977,7 @@
 51:   For a correct single-point energy evaluation with nsteps = 0, use
 51:   continuation = yes to avoid constraining the input coordinates.
 51: 
-51: [       OK ] GetIrTest.AcceptsTransformationCoord (2 ms)
+51: [       OK ] GetIrTest.AcceptsTransformationCoord (1 ms)
 51: [ RUN      ] GetIrTest.InvalidTransformationCoordWithConstraint
 51: 
 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]:
@@ -228609,7 +229000,7 @@
 51:   For a correct single-point energy evaluation with nsteps = 0, use
 51:   continuation = yes to avoid constraining the input coordinates.
 51: 
-51: [       OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (2 ms)
+51: [       OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms)
 51: [ RUN      ] GetIrTest.InvalidTransformationCoordDxValue
 51: 
 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]:
@@ -228692,7 +229083,7 @@
 51: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms)
 51: [ RUN      ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta
 51: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms)
-51: [----------] 35 tests from GetIrTest (52 ms total)
+51: [----------] 35 tests from GetIrTest (39 ms total)
 51: 
 51: [----------] 6 tests from SolvateTest
 51: [ RUN      ] SolvateTest.cs_box_Works
@@ -228776,7 +229167,7 @@
 51: Density                :     974.777 (g/l)
 51: Number of solvent molecules:    886   
 51: 
-51: [       OK ] SolvateTest.cs_cp_Works (12 ms)
+51: [       OK ] SolvateTest.cs_cp_Works (11 ms)
 51: [ RUN      ] SolvateTest.cs_cp_p_Works
 51: Reading solute configuration
 51: Reading solvent configuration
@@ -228820,7 +229211,7 @@
 51: 
 51: Processing topology
 51: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top)
-51: [       OK ] SolvateTest.cs_cp_p_Works (12 ms)
+51: [       OK ] SolvateTest.cs_cp_p_Works (11 ms)
 51: [ RUN      ] SolvateTest.shell_Works
 51: Reading solute configuration
 51: Reading solvent configuration
@@ -228909,7 +229300,7 @@
 51: Processing topology
 51: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top)
 51: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top)
-51: [       OK ] SolvateTest.update_Topology_Works (45 ms)
+51: [       OK ] SolvateTest.update_Topology_Works (44 ms)
 51: [ RUN      ] SolvateTest.cs_pdb_big_box_Works
 51: Reading solvent configuration
 51: 
@@ -228950,7 +229341,7 @@
 51: Number of solvent molecules:    221   
 51: 
 51: [       OK ] SolvateTest.cs_pdb_big_box_Works (4 ms)
-51: [----------] 6 tests from SolvateTest (85 ms total)
+51: [----------] 6 tests from SolvateTest (81 ms total)
 51: 
 51: [----------] 1 test from TopDirTests
 51: [ RUN      ] TopDirTests.NamesArrayHasCorrectSize
@@ -228963,7 +229354,7 @@
 51: Read 252 atoms
 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons
 51: No velocities found
-51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (3 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -228975,7 +229366,7 @@
 51: Read 252 atoms
 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons
 51: No velocities found
-51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (2 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -229031,7 +229422,7 @@
 51: Read 252 atoms
 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons
 51: No velocities found
-51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (2 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2
 51: 
 51: Select a group for output:
@@ -229101,7 +229492,7 @@
 51: Read 252 atoms
 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons
 51: No velocities found
-51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (2 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (0 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenter/0
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -229140,7 +229531,7 @@
 51:     box volume  : 338.10               (nm^3)
 51:     shift       :  0.212  1.187  3.527 (nm)
 51: new center      :  4.028  2.819  3.723 (nm)
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (2 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenter/3
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -229166,7 +229557,7 @@
 51:     box volume  : 338.10               (nm^3)
 51:     shift       :  0.212  1.187  3.527 (nm)
 51: new center      :  4.028  2.819  3.723 (nm)
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (1 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (0 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenter/5
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -229192,7 +229583,7 @@
 51:     box volume  : 338.10               (nm^3)
 51:     shift       :  0.212  1.187  3.527 (nm)
 51: new center      :  4.028  2.819  3.723 (nm)
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (2 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenter/7
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -229258,7 +229649,7 @@
 51: WARNING: No boxtype specified - distance condition applied in each dimension.
 51: If the molecule rotates the actual distance will be smaller. You might want
 51: to use a cubic box instead, or why not try a dodecahedron today?
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (2 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -229278,7 +229669,7 @@
 51: WARNING: No boxtype specified - distance condition applied in each dimension.
 51: If the molecule rotates the actual distance will be smaller. You might want
 51: to use a cubic box instead, or why not try a dodecahedron today?
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (2 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -229358,7 +229749,7 @@
 51: WARNING: No boxtype specified - distance condition applied in each dimension.
 51: If the molecule rotates the actual distance will be smaller. You might want
 51: to use a cubic box instead, or why not try a dodecahedron today?
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (2 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -229570,7 +229961,7 @@
 51: If the molecule rotates the actual distance will be smaller. You might want
 51: to use a cubic box instead, or why not try a dodecahedron today?
 51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms)
-51: [----------] 45 tests from SinglePeptideFragments/EditconfTest (73 ms total)
+51: [----------] 45 tests from SinglePeptideFragments/EditconfTest (62 ms total)
 51: 
 51: [----------] 16 tests from CorrectVelocity/MaxwellTest
 51: [ RUN      ] CorrectVelocity/MaxwellTest.CreationWorks/0
@@ -229608,9 +229999,9 @@
 51: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total)
 51: 
 51: [----------] Global test environment tear-down
-51: [==========] 138 tests from 13 test suites ran. (564 ms total)
+51: [==========] 138 tests from 13 test suites ran. (526 ms total)
 51: [  PASSED  ] 138 tests.
-51/91 Test #51: GmxPreprocessTests ...........................   Passed    0.64 sec
+51/91 Test #51: GmxPreprocessTests ...........................   Passed    0.62 sec
 test 52
       Start 52: Pdb2gmx1Test
 
@@ -229699,7 +230090,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -229782,7 +230173,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (31 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -229861,7 +230252,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -229942,7 +230333,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -230025,7 +230416,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -230108,7 +230499,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -230194,7 +230585,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -230276,7 +230667,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -230360,7 +230751,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -230446,7 +230837,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -230526,7 +230917,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -230609,7 +231000,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -230688,7 +231079,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -230769,7 +231160,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -230852,7 +231243,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -230935,7 +231326,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -231021,7 +231412,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -231103,7 +231494,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -231187,7 +231578,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -231353,7 +231744,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -231436,7 +231827,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -231515,7 +231906,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -231596,7 +231987,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -231679,7 +232070,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -231762,7 +232153,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -231848,7 +232239,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -231930,7 +232321,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -232014,7 +232405,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -232101,12 +232492,12 @@
 52: 
 52: 		--------- ETON ESAELP ------------
 52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms)
-52: [----------] 30 tests from Oplsaa/Pdb2gmxTest (824 ms total)
+52: [----------] 30 tests from Oplsaa/Pdb2gmxTest (733 ms total)
 52: 
 52: [----------] Global test environment tear-down
-52: [==========] 30 tests from 1 test suite ran. (824 ms total)
+52: [==========] 30 tests from 1 test suite ran. (733 ms total)
 52: [  PASSED  ] 30 tests.
-52/91 Test #52: Pdb2gmx1Test .................................   Passed    1.07 sec
+52/91 Test #52: Pdb2gmx1Test .................................   Passed    0.82 sec
 test 53
       Start 53: Pdb2gmx2Test
 
@@ -232331,7 +232722,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (35 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (36 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -232550,7 +232941,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -232765,7 +233156,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -232982,7 +233373,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -233201,7 +233592,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -233420,7 +233811,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -233642,7 +234033,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -233860,7 +234251,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -234080,7 +234471,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -234302,7 +234693,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -234518,7 +234909,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -234737,7 +235128,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -234952,7 +235343,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -235169,7 +235560,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -235388,7 +235779,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -235607,7 +235998,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -235829,7 +236220,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -236047,7 +236438,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -236267,7 +236658,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -236489,8 +236880,8 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms)
-53: [----------] 20 tests from G43a1/Pdb2gmxTest (553 ms total)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms)
+53: [----------] 20 tests from G43a1/Pdb2gmxTest (482 ms total)
 53: 
 53: [----------] 20 tests from G53a6/Pdb2gmxTest
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
@@ -236718,7 +237109,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -236947,7 +237338,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -237172,7 +237563,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -237399,7 +237790,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -237628,7 +238019,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -237857,7 +238248,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -238089,7 +238480,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -238317,7 +238708,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -238547,7 +238938,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -238779,7 +239170,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -239005,7 +239396,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -239234,7 +239625,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -239459,7 +239850,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -239686,7 +240077,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -239915,7 +240306,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -240144,7 +240535,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -240376,7 +240767,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -240604,7 +240995,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -240834,7 +241225,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -241066,13 +241457,13 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms)
-53: [----------] 20 tests from G53a6/Pdb2gmxTest (567 ms total)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms)
+53: [----------] 20 tests from G53a6/Pdb2gmxTest (503 ms total)
 53: 
 53: [----------] Global test environment tear-down
-53: [==========] 40 tests from 2 test suites ran. (1121 ms total)
+53: [==========] 40 tests from 2 test suites ran. (986 ms total)
 53: [  PASSED  ] 40 tests.
-53/91 Test #53: Pdb2gmx2Test .................................   Passed    1.41 sec
+53/91 Test #53: Pdb2gmx2Test .................................   Passed    1.06 sec
 test 54
       Start 54: Pdb2gmx3Test
 
@@ -241172,7 +241563,7 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (44 ms)
 54: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b
@@ -241266,7 +241657,7 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms)
 54: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b
@@ -241356,7 +241747,7 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms)
 54: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b
@@ -241448,7 +241839,7 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms)
 54: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b
@@ -241542,7 +241933,7 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (61 ms)
 54: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b
@@ -241636,7 +242027,7 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms)
 54: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b
@@ -241921,7 +242312,7 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms)
 54: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b
@@ -242018,8 +242409,8 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (62 ms)
-54: [----------] 10 tests from Amber/Pdb2gmxTest (322 ms total)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (64 ms)
+54: [----------] 10 tests from Amber/Pdb2gmxTest (354 ms total)
 54: 
 54: [----------] 1 test from AmberTip4p/Pdb2gmxTest
 54: [ RUN      ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full
@@ -242097,8 +242488,8 @@
 54: The Amber99sb-ildn force field and the tip4p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (13 ms)
-54: [----------] 1 test from AmberTip4p/Pdb2gmxTest (13 ms total)
+54: [       OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (10 ms)
+54: [----------] 1 test from AmberTip4p/Pdb2gmxTest (11 ms total)
 54: 
 54: [----------] 12 tests from Charmm/Pdb2gmxTest
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
@@ -242198,7 +242589,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -242299,7 +242690,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -242396,7 +242787,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -242495,7 +242886,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -242596,7 +242987,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -242683,7 +243074,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (14 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -242784,7 +243175,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -242888,7 +243279,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -242988,7 +243379,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -243090,7 +243481,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (25 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -243194,7 +243585,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (60 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -243284,8 +243675,8 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms)
-54: [----------] 12 tests from Charmm/Pdb2gmxTest (348 ms total)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms)
+54: [----------] 12 tests from Charmm/Pdb2gmxTest (311 ms total)
 54: 
 54: [----------] 8 tests from ChainSep/Pdb2gmxTest
 54: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file
@@ -243399,7 +243790,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (22 ms)
+54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (21 ms)
 54: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -243593,7 +243984,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (19 ms)
+54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (18 ms)
 54: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -243705,7 +244096,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms)
+54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms)
 54: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -243899,7 +244290,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms)
+54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms)
 54: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -244017,7 +244408,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms)
+54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms)
 54: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -244255,7 +244646,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms)
+54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms)
 54: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -244361,7 +244752,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms)
+54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms)
 54: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -244513,7 +244904,7 @@
 54: 
 54: 		--------- ETON ESAELP ------------
 54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms)
-54: [----------] 8 tests from ChainSep/Pdb2gmxTest (171 ms total)
+54: [----------] 8 tests from ChainSep/Pdb2gmxTest (162 ms total)
 54: 
 54: [----------] 4 tests from ChainChanges/Pdb2gmxTest
 54: [ RUN      ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file
@@ -244657,7 +245048,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (14 ms)
+54: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (13 ms)
 54: [ RUN      ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -244799,7 +245190,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms)
+54: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms)
 54: [ RUN      ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -244941,7 +245332,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms)
+54: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms)
 54: [ RUN      ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -245083,8 +245474,8 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms)
-54: [----------] 4 tests from ChainChanges/Pdb2gmxTest (58 ms total)
+54: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms)
+54: [----------] 4 tests from ChainChanges/Pdb2gmxTest (53 ms total)
 54: 
 54: [----------] 4 tests from Cyclic/Pdb2gmxTest
 54: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file
@@ -245341,7 +245732,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (179 ms)
+54: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (182 ms)
 54: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -245608,7 +245999,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (298 ms)
+54: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (284 ms)
 54: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b
@@ -245695,13 +246086,13 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (53 ms)
-54: [----------] 4 tests from Cyclic/Pdb2gmxTest (579 ms total)
+54: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (49 ms)
+54: [----------] 4 tests from Cyclic/Pdb2gmxTest (565 ms total)
 54: 
 54: [----------] Global test environment tear-down
-54: [==========] 39 tests from 6 test suites ran. (1495 ms total)
+54: [==========] 39 tests from 6 test suites ran. (1457 ms total)
 54: [  PASSED  ] 39 tests.
-54/91 Test #54: Pdb2gmx3Test .................................   Passed    1.57 sec
+54/91 Test #54: Pdb2gmx3Test .................................   Passed    1.55 sec
 test 55
       Start 55: CorrelationsTest
 
@@ -245712,49 +246103,49 @@
 55: [----------] Global test environment set-up.
 55: [----------] 10 tests from AutocorrTest
 55: [ RUN      ] AutocorrTest.EacNormal
-55: [       OK ] AutocorrTest.EacNormal (33 ms)
+55: [       OK ] AutocorrTest.EacNormal (24 ms)
 55: [ RUN      ] AutocorrTest.EacNoNormalize
-55: [       OK ] AutocorrTest.EacNoNormalize (36 ms)
+55: [       OK ] AutocorrTest.EacNoNormalize (11 ms)
 55: [ RUN      ] AutocorrTest.EacCos
-55: [       OK ] AutocorrTest.EacCos (50 ms)
+55: [       OK ] AutocorrTest.EacCos (20 ms)
 55: [ RUN      ] AutocorrTest.EacVector
-55: [       OK ] AutocorrTest.EacVector (95 ms)
+55: [       OK ] AutocorrTest.EacVector (30 ms)
 55: [ RUN      ] AutocorrTest.EacRcross
-55: [       OK ] AutocorrTest.EacRcross (0 ms)
+55: [       OK ] AutocorrTest.EacRcross (1 ms)
 55: [ RUN      ] AutocorrTest.EacP0
-55: [       OK ] AutocorrTest.EacP0 (63 ms)
+55: [       OK ] AutocorrTest.EacP0 (29 ms)
 55: [ RUN      ] AutocorrTest.EacP1
-55: [       OK ] AutocorrTest.EacP1 (83 ms)
+55: [       OK ] AutocorrTest.EacP1 (30 ms)
 55: [ RUN      ] AutocorrTest.EacP2
-55: [       OK ] AutocorrTest.EacP2 (123 ms)
+55: [       OK ] AutocorrTest.EacP2 (59 ms)
 55: [ RUN      ] AutocorrTest.EacP3
-55: [       OK ] AutocorrTest.EacP3 (1 ms)
+55: [       OK ] AutocorrTest.EacP3 (5 ms)
 55: [ RUN      ] AutocorrTest.EacP4
-55: [       OK ] AutocorrTest.EacP4 (70 ms)
-55: [----------] 10 tests from AutocorrTest (560 ms total)
+55: [       OK ] AutocorrTest.EacP4 (29 ms)
+55: [----------] 10 tests from AutocorrTest (246 ms total)
 55: 
 55: [----------] 10 tests from ExpfitTest
 55: [ RUN      ] ExpfitTest.EffnEXP1
 55: [       OK ] ExpfitTest.EffnEXP1 (0 ms)
 55: [ RUN      ] ExpfitTest.EffnEXP2
-55: [       OK ] ExpfitTest.EffnEXP2 (0 ms)
+55: [       OK ] ExpfitTest.EffnEXP2 (1 ms)
 55: [ RUN      ] ExpfitTest.EffnEXPEXP
-55: [       OK ] ExpfitTest.EffnEXPEXP (0 ms)
+55: [       OK ] ExpfitTest.EffnEXPEXP (1 ms)
 55: [ RUN      ] ExpfitTest.EffnEXP5
-55: [       OK ] ExpfitTest.EffnEXP5 (1 ms)
+55: [       OK ] ExpfitTest.EffnEXP5 (5 ms)
 55: [ RUN      ] ExpfitTest.EffnEXP7
-55: [       OK ] ExpfitTest.EffnEXP7 (1 ms)
+55: [       OK ] ExpfitTest.EffnEXP7 (4 ms)
 55: [ RUN      ] ExpfitTest.EffnEXP9
-55: [       OK ] ExpfitTest.EffnEXP9 (14 ms)
+55: [       OK ] ExpfitTest.EffnEXP9 (19 ms)
 55: [ RUN      ] ExpfitTest.EffnERF
-55: [       OK ] ExpfitTest.EffnERF (1 ms)
+55: [       OK ] ExpfitTest.EffnERF (2 ms)
 55: [ RUN      ] ExpfitTest.EffnERREST
-55: [       OK ] ExpfitTest.EffnERREST (9 ms)
+55: [       OK ] ExpfitTest.EffnERREST (2 ms)
 55: [ RUN      ] ExpfitTest.EffnVAC
-55: [       OK ] ExpfitTest.EffnVAC (3 ms)
+55: [       OK ] ExpfitTest.EffnVAC (6 ms)
 55: [ RUN      ] ExpfitTest.EffnPRES
-55: [       OK ] ExpfitTest.EffnPRES (14 ms)
-55: [----------] 10 tests from ExpfitTest (47 ms total)
+55: [       OK ] ExpfitTest.EffnPRES (11 ms)
+55: [----------] 10 tests from ExpfitTest (57 ms total)
 55: 
 55: [----------] 1 test from ManyAutocorrelationTest
 55: [ RUN      ] ManyAutocorrelationTest.Empty
@@ -245762,9 +246153,9 @@
 55: [----------] 1 test from ManyAutocorrelationTest (0 ms total)
 55: 
 55: [----------] Global test environment tear-down
-55: [==========] 21 tests from 3 test suites ran. (611 ms total)
+55: [==========] 21 tests from 3 test suites ran. (310 ms total)
 55: [  PASSED  ] 21 tests.
-55/91 Test #55: CorrelationsTest .............................   Passed    0.79 sec
+55/91 Test #55: CorrelationsTest .............................   Passed    0.40 sec
 test 56
       Start 56: AnalysisDataUnitTests
 
@@ -245775,16 +246166,16 @@
 56: [----------] Global test environment set-up.
 56: [----------] 3 tests from AnalysisDataInitializationTest
 56: [ RUN      ] AnalysisDataInitializationTest.BasicInitialization
-56: [       OK ] AnalysisDataInitializationTest.BasicInitialization (0 ms)
+56: [       OK ] AnalysisDataInitializationTest.BasicInitialization (3 ms)
 56: [ RUN      ] AnalysisDataInitializationTest.ChecksMultiColumnModules
 56: [       OK ] AnalysisDataInitializationTest.ChecksMultiColumnModules (0 ms)
 56: [ RUN      ] AnalysisDataInitializationTest.ChecksMultipointModules
 56: [       OK ] AnalysisDataInitializationTest.ChecksMultipointModules (0 ms)
-56: [----------] 3 tests from AnalysisDataInitializationTest (0 ms total)
+56: [----------] 3 tests from AnalysisDataInitializationTest (4 ms total)
 56: 
 56: [----------] 8 tests from AnalysisDataCommonTest/0, where TypeParam = (anonymous namespace)::SimpleInputData
 56: [ RUN      ] AnalysisDataCommonTest/0.CallsModuleCorrectly
-56: [       OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (2 ms)
+56: [       OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (0 ms)
 56: [ RUN      ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly
 56: [       OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (0 ms)
 56: [ RUN      ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly
@@ -245818,7 +246209,7 @@
 56: [       OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms)
 56: [ RUN      ] AnalysisDataCommonTest/1.LimitedStorageWorks
 56: [       OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms)
-56: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total)
+56: [----------] 8 tests from AnalysisDataCommonTest/1 (2 ms total)
 56: 
 56: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData
 56: [ RUN      ] AnalysisDataCommonTest/2.CallsModuleCorrectly
@@ -245837,7 +246228,7 @@
 56: [       OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms)
 56: [ RUN      ] AnalysisDataCommonTest/2.LimitedStorageWorks
 56: [       OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms)
-56: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total)
+56: [----------] 8 tests from AnalysisDataCommonTest/2 (3 ms total)
 56: 
 56: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData
 56: [ RUN      ] AnalysisDataCommonTest/3.CallsModuleCorrectly
@@ -245856,7 +246247,7 @@
 56: [       OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms)
 56: [ RUN      ] AnalysisDataCommonTest/3.LimitedStorageWorks
 56: [       OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms)
-56: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total)
+56: [----------] 8 tests from AnalysisDataCommonTest/3 (3 ms total)
 56: 
 56: [----------] 4 tests from AnalysisArrayDataTest
 56: [ RUN      ] AnalysisArrayDataTest.CallsModuleCorrectly
@@ -245864,10 +246255,10 @@
 56: [ RUN      ] AnalysisArrayDataTest.StorageWorks
 56: [       OK ] AnalysisArrayDataTest.StorageWorks (0 ms)
 56: [ RUN      ] AnalysisArrayDataTest.CanSetXAxis
-56: [       OK ] AnalysisArrayDataTest.CanSetXAxis (0 ms)
+56: [       OK ] AnalysisArrayDataTest.CanSetXAxis (2 ms)
 56: [ RUN      ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount
 56: [       OK ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount (0 ms)
-56: [----------] 4 tests from AnalysisArrayDataTest (0 ms total)
+56: [----------] 4 tests from AnalysisArrayDataTest (3 ms total)
 56: 
 56: [----------] 6 tests from AverageModuleTest
 56: [ RUN      ] AverageModuleTest.BasicTest
@@ -245882,14 +246273,14 @@
 56: [       OK ] AverageModuleTest.CanCustomizeXAxis (0 ms)
 56: [ RUN      ] AverageModuleTest.CanCustomizeNonUniformXAxis
 56: [       OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms)
-56: [----------] 6 tests from AverageModuleTest (1 ms total)
+56: [----------] 6 tests from AverageModuleTest (4 ms total)
 56: 
 56: [----------] 2 tests from FrameAverageModuleTest
 56: [ RUN      ] FrameAverageModuleTest.BasicTest
 56: [       OK ] FrameAverageModuleTest.BasicTest (0 ms)
 56: [ RUN      ] FrameAverageModuleTest.HandlesMultipleDataSets
 56: [       OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms)
-56: [----------] 2 tests from FrameAverageModuleTest (0 ms total)
+56: [----------] 2 tests from FrameAverageModuleTest (1 ms total)
 56: 
 56: [----------] 7 tests from AnalysisHistogramSettingsTest
 56: [ RUN      ] AnalysisHistogramSettingsTest.InitializesFromBins
@@ -245913,16 +246304,16 @@
 56: [       OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms)
 56: [ RUN      ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll
 56: [       OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms)
-56: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total)
+56: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total)
 56: 
 56: [----------] 3 tests from WeightedHistogramModuleTest
 56: [ RUN      ] WeightedHistogramModuleTest.ComputesCorrectly
 56: [       OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms)
 56: [ RUN      ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll
-56: [       OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms)
+56: [       OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (1 ms)
 56: [ RUN      ] WeightedHistogramModuleTest.HandlesMultipleDataSets
 56: [       OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms)
-56: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total)
+56: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total)
 56: 
 56: [----------] 3 tests from BinAverageModuleTest
 56: [ RUN      ] BinAverageModuleTest.ComputesCorrectly
@@ -245931,7 +246322,7 @@
 56: [       OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms)
 56: [ RUN      ] BinAverageModuleTest.HandlesMultipleDataSets
 56: [       OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms)
-56: [----------] 3 tests from BinAverageModuleTest (0 ms total)
+56: [----------] 3 tests from BinAverageModuleTest (1 ms total)
 56: 
 56: [----------] 4 tests from AbstractAverageHistogramTest
 56: [ RUN      ] AbstractAverageHistogramTest.ClonesCorrectly
@@ -245942,7 +246333,7 @@
 56: [       OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms)
 56: [ RUN      ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins
 56: [       OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms)
-56: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total)
+56: [----------] 4 tests from AbstractAverageHistogramTest (3 ms total)
 56: 
 56: [----------] 3 tests from LifetimeModuleTest
 56: [ RUN      ] LifetimeModuleTest.BasicTest
@@ -245951,12 +246342,12 @@
 56: [       OK ] LifetimeModuleTest.CumulativeTest (0 ms)
 56: [ RUN      ] LifetimeModuleTest.HandlesMultipleDataSets
 56: [       OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms)
-56: [----------] 3 tests from LifetimeModuleTest (0 ms total)
+56: [----------] 3 tests from LifetimeModuleTest (1 ms total)
 56: 
 56: [----------] Global test environment tear-down
-56: [==========] 69 tests from 14 test suites ran. (15 ms total)
+56: [==========] 69 tests from 14 test suites ran. (37 ms total)
 56: [  PASSED  ] 69 tests.
-56/91 Test #56: AnalysisDataUnitTests ........................   Passed    0.15 sec
+56/91 Test #56: AnalysisDataUnitTests ........................   Passed    0.13 sec
 test 57
       Start 57: CoordinateIOTests
 
@@ -245978,7 +246369,7 @@
 57:          using another file format for your input.
 57: 
 57: [       OK ] OutputSelectorDeathTest.RejectsBadSelection (1 ms)
-57: [----------] 1 test from OutputSelectorDeathTest (1 ms total)
+57: [----------] 1 test from OutputSelectorDeathTest (4 ms total)
 57: 
 57: [----------] 5 tests from TrajectoryFrameWriterTest
 57: [ RUN      ] TrajectoryFrameWriterTest.RejectsWrongFiletype
@@ -245992,7 +246383,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms)
+57: [       OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (6 ms)
 57: [ RUN      ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246004,7 +246395,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (0 ms)
+57: [       OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms)
 57: [ RUN      ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246016,7 +246407,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (0 ms)
+57: [       OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms)
 57: [ RUN      ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246038,10 +246429,10 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (1 ms)
+57: [       OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (5 ms)
 57: [ RUN      ] TrajectoryFrameWriterTest.TNGOutputWorks
 57: [       OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms)
-57: [----------] 5 tests from TrajectoryFrameWriterTest (4 ms total)
+57: [----------] 5 tests from TrajectoryFrameWriterTest (14 ms total)
 57: 
 57: [----------] 5 tests from OutputAdapterContainer
 57: [ RUN      ] OutputAdapterContainer.MakeEmpty
@@ -246090,7 +246481,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] SetAtomsTest.RemovesExistingAtoms (0 ms)
+57: [       OK ] SetAtomsTest.RemovesExistingAtoms (3 ms)
 57: [ RUN      ] SetAtomsTest.AddsNewAtoms
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246102,7 +246493,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] SetAtomsTest.AddsNewAtoms (0 ms)
+57: [       OK ] SetAtomsTest.AddsNewAtoms (1 ms)
 57: [ RUN      ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246114,7 +246505,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (0 ms)
+57: [       OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms)
 57: [ RUN      ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246126,7 +246517,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (0 ms)
+57: [       OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms)
 57: [ RUN      ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246138,8 +246529,8 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (0 ms)
-57: [----------] 5 tests from SetAtomsTest (4 ms total)
+57: [       OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms)
+57: [----------] 5 tests from SetAtomsTest (9 ms total)
 57: 
 57: [----------] 2 tests from SetBothTimeTest
 57: [ RUN      ] SetBothTimeTest.StartTimeZeroWorks
@@ -246172,7 +246563,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (0 ms)
+57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms)
 57: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246196,7 +246587,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (0 ms)
+57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms)
 57: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246208,7 +246599,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (0 ms)
+57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms)
 57: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246220,7 +246611,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (0 ms)
+57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms)
 57: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246232,8 +246623,8 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (0 ms)
-57: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (5 ms total)
+57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms)
+57: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (8 ms total)
 57: 
 57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles
 57: [ RUN      ] ModuleSupported/SetAtomsSupportedFiles.Works/0
@@ -246247,7 +246638,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (0 ms)
+57: [       OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms)
 57: [ RUN      ] ModuleSupported/SetAtomsSupportedFiles.Works/1
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246259,7 +246650,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (0 ms)
+57: [       OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms)
 57: [ RUN      ] ModuleSupported/SetAtomsSupportedFiles.Works/2
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246271,8 +246662,8 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (0 ms)
-57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (2 ms total)
+57: [       OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms)
+57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (4 ms total)
 57: 
 57: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles
 57: [ RUN      ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0
@@ -246305,7 +246696,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (1 ms)
+57: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms)
 57: [ RUN      ] ModuleSupported/AnyOutputSupportedFiles.Works/1
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246327,7 +246718,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms)
+57: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (3 ms)
 57: [ RUN      ] ModuleSupported/AnyOutputSupportedFiles.Works/2
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246372,7 +246763,7 @@
 57:          using another file format for your input.
 57: 
 57: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms)
-57: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (9 ms total)
+57: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (11 ms total)
 57: 
 57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles
 57: [ RUN      ] ModuleSupported/SetVelocitySupportedFiles.Works/0
@@ -246386,7 +246777,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (0 ms)
+57: [       OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms)
 57: [ RUN      ] ModuleSupported/SetVelocitySupportedFiles.Works/1
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246410,7 +246801,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (0 ms)
+57: [       OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms)
 57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total)
 57: 
 57: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles
@@ -246434,7 +246825,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (0 ms)
+57: [       OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms)
 57: [ RUN      ] ModuleSupported/SetForceSupportedFiles.Works/1
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246446,8 +246837,8 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (0 ms)
-57: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (1 ms total)
+57: [       OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms)
+57: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total)
 57: 
 57: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles
 57: [ RUN      ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0
@@ -246457,8 +246848,8 @@
 57: [ RUN      ] ModuleUnSupported/SetForceUnSupportedFiles.Works/2
 57: [       OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/2 (0 ms)
 57: [ RUN      ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3
-57: [       OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 (1 ms)
-57: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles (1 ms total)
+57: [       OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 (0 ms)
+57: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles (0 ms total)
 57: 
 57: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles
 57: [ RUN      ] ModuleSupported/SetPrecisionSupportedFiles.Works/0
@@ -246472,7 +246863,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (0 ms)
+57: [       OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms)
 57: [ RUN      ] ModuleSupported/SetPrecisionSupportedFiles.Works/1
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246484,8 +246875,8 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (0 ms)
-57: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (1 ms total)
+57: [       OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms)
+57: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total)
 57: 
 57: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles
 57: [ RUN      ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0
@@ -246510,7 +246901,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/NoOptionalOutput.Works/0 (0 ms)
+57: [       OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms)
 57: [ RUN      ] ModuleSupported/NoOptionalOutput.Works/1
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246522,7 +246913,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/NoOptionalOutput.Works/1 (0 ms)
+57: [       OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms)
 57: [ RUN      ] ModuleSupported/NoOptionalOutput.Works/2
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246534,7 +246925,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/NoOptionalOutput.Works/2 (0 ms)
+57: [       OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms)
 57: [ RUN      ] ModuleSupported/NoOptionalOutput.Works/3
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -246546,13 +246937,13 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/NoOptionalOutput.Works/3 (0 ms)
-57: [----------] 4 tests from ModuleSupported/NoOptionalOutput (3 ms total)
+57: [       OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms)
+57: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total)
 57: 
 57: [----------] Global test environment tear-down
-57: [==========] 67 tests from 20 test suites ran. (40 ms total)
+57: [==========] 67 tests from 20 test suites ran. (65 ms total)
 57: [  PASSED  ] 67 tests.
-57/91 Test #57: CoordinateIOTests ............................   Passed    0.12 sec
+57/91 Test #57: CoordinateIOTests ............................   Passed    0.17 sec
 test 58
       Start 58: TrajectoryAnalysisUnitTests
 
@@ -246587,7 +246978,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.ComputesDihedrals (1 ms)
+58: [       OK ] AngleModuleTest.ComputesDihedrals (3 ms)
 58: [ RUN      ] AngleModuleTest.ComputesVectorPairAngles
 58: Analyzed topology coordinates
 58: 
@@ -246600,7 +246991,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.ComputesVectorPairAngles (9 ms)
+58: [       OK ] AngleModuleTest.ComputesVectorPairAngles (3 ms)
 58: [ RUN      ] AngleModuleTest.ComputesVectorPlanePairAngles
 58: Analyzed topology coordinates
 58: 
@@ -246613,7 +247004,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms)
+58: [       OK ] AngleModuleTest.ComputesVectorPlanePairAngles (3 ms)
 58: [ RUN      ] AngleModuleTest.ComputesPlaneZAxisAngles
 58: Analyzed topology coordinates
 58: 
@@ -246626,7 +247017,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms)
+58: [       OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms)
 58: [ RUN      ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles
 58: Analyzed topology coordinates
 58: 
@@ -246639,7 +247030,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms)
+58: [       OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (3 ms)
 58: [ RUN      ] AngleModuleTest.ComputesVectorTimeZeroAngles
 58: Reading frames from gro file 'Test system for different angles', 33 atoms.
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.000   
Last frame          1 time    0.000   
@@ -246654,7 +247045,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms)
+58: [       OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (3 ms)
 58: [ RUN      ] AngleModuleTest.ComputesMultipleAngles
 58: Analyzed topology coordinates
 58: 
@@ -246667,7 +247058,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.ComputesMultipleAngles (1 ms)
+58: [       OK ] AngleModuleTest.ComputesMultipleAngles (3 ms)
 58: [ RUN      ] AngleModuleTest.HandlesDynamicSelections
 58: Analyzed topology coordinates
 58: 
@@ -246680,7 +247071,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.HandlesDynamicSelections (9 ms)
+58: [       OK ] AngleModuleTest.HandlesDynamicSelections (3 ms)
 58: [ RUN      ] AngleModuleTest.HandlesOneVsMultipleVectorAngles
 58: Analyzed topology coordinates
 58: 
@@ -246693,7 +247084,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms)
+58: [       OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (3 ms)
 58: [ RUN      ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles
 58: Analyzed topology coordinates
 58: 
@@ -246706,8 +247097,8 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms)
-58: [----------] 11 tests from AngleModuleTest (34 ms total)
+58: [       OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (3 ms)
+58: [----------] 11 tests from AngleModuleTest (36 ms total)
 58: 
 58: [----------] 5 tests from ClustsizeTest
 58: [ RUN      ] ClustsizeTest.NoMolDefaultCutoff
@@ -246727,7 +247118,7 @@
 58: Total number of atoms in clusters =  24
 58: cmid: 1, cmax: 6, max_size: 6
 58:  16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6
-58:  16% 33% 50% 66% 83%100%[       OK ] ClustsizeTest.NoMolShortCutoff (0 ms)
+58:  16% 33% 50% 66% 83%100%[       OK ] ClustsizeTest.NoMolShortCutoff (1 ms)
 58: [ RUN      ] ClustsizeTest.MolDefaultCutoff
 58: Reading frames from pdb file
Reading frame       0 time    0.000   Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
@@ -246736,7 +247127,7 @@
 58: Total number of atoms in clusters =  8
 58: cmid: 2, cmax: 4, max_size: 2
 58:  50%100%cmid: 2, cmax: 6, max_size: 2
-58:  50%100%[       OK ] ClustsizeTest.MolDefaultCutoff (1 ms)
+58:  50%100%[       OK ] ClustsizeTest.MolDefaultCutoff (2 ms)
 58: [ RUN      ] ClustsizeTest.MolShortCutoff
 58: Reading frames from pdb file
Reading frame       0 time    0.000   Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
@@ -246745,7 +247136,7 @@
 58: Total number of atoms in clusters =  8
 58: cmid: 1, cmax: 6, max_size: 2
 58:  50%100%cmid: 2, cmax: 6, max_size: 2
-58:  50%100%[       OK ] ClustsizeTest.MolShortCutoff (0 ms)
+58:  50%100%[       OK ] ClustsizeTest.MolShortCutoff (1 ms)
 58: [ RUN      ] ClustsizeTest.MolCSize
 58: Reading frames from pdb file
Reading frame       0 time    0.000   Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
@@ -246754,12 +247145,12 @@
 58: Total number of atoms in clusters =  8
 58: cmid: 2, cmax: 4, max_size: 2
 58:  50%100%cmid: 2, cmax: 6, max_size: 2
-58:  50%100%[       OK ] ClustsizeTest.MolCSize (9 ms)
-58: [----------] 5 tests from ClustsizeTest (13 ms total)
+58:  50%100%[       OK ] ClustsizeTest.MolCSize (1 ms)
+58: [----------] 5 tests from ClustsizeTest (9 ms total)
 58: 
 58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest
 58: [ RUN      ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp
-58: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (2 ms)
+58: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms)
 58: [ RUN      ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory
 58: Reading frames from gro file 'Test system', 8 atoms.
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.000   
Last frame          1 time    0.000   
@@ -246774,7 +247165,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms)
+58: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (4 ms)
 58: [ RUN      ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset
 58: Reading frames from gro file 'Test system', 8 atoms.
 58: 
Reading frame       0 time    0.000   
@@ -246787,10 +247178,10 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms)
+58: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms)
 58: [ RUN      ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory
 58: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms)
-58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (6 ms total)
+58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (8 ms total)
 58: 
 58: [----------] 4 tests from ConvertTrjModuleTest
 58: [ RUN      ] ConvertTrjModuleTest.WritesNormalOutput
@@ -246798,13 +247189,13 @@
 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 58: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 58: Analyzed 1 frames, last time 0.000
-58: [       OK ] ConvertTrjModuleTest.WritesNormalOutput (13 ms)
+58: [       OK ] ConvertTrjModuleTest.WritesNormalOutput (8 ms)
 58: [ RUN      ] ConvertTrjModuleTest.WritesAtomSubset
 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 58: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 58: Analyzed 1 frames, last time 0.000
-58: [       OK ] ConvertTrjModuleTest.WritesAtomSubset (14 ms)
+58: [       OK ] ConvertTrjModuleTest.WritesAtomSubset (8 ms)
 58: [ RUN      ] ConvertTrjModuleTest.WorksWithAtomAdding
 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
@@ -246819,7 +247210,7 @@
 58: 
Reading frame       1 time    0.000   
Last frame          1 time    0.000   
 58: Analyzed 2 frames, last time 0.000
 58: [       OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms)
-58: [----------] 4 tests from ConvertTrjModuleTest (30 ms total)
+58: [----------] 4 tests from ConvertTrjModuleTest (20 ms total)
 58: 
 58: [----------] 6 tests from DistanceModuleTest
 58: [ RUN      ] DistanceModuleTest.ComputesDistances
@@ -246838,7 +247229,7 @@
 58:   Number of samples:  5
 58:   Average distance:   1.43246  nm
 58:   Standard deviation: 0.96700  nm
-58: [       OK ] DistanceModuleTest.ComputesDistances (1 ms)
+58: [       OK ] DistanceModuleTest.ComputesDistances (2 ms)
 58: [ RUN      ] DistanceModuleTest.ComputesMultipleDistances
 58: Analyzed topology coordinates
 58: 
@@ -246859,7 +247250,7 @@
 58:   Number of samples:  4
 58:   Average distance:   1.81066  nm
 58:   Standard deviation: 0.79289  nm
-58: [       OK ] DistanceModuleTest.ComputesMultipleDistances (5 ms)
+58: [       OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms)
 58: [ RUN      ] DistanceModuleTest.HandlesDynamicSelections
 58: Analyzed topology coordinates
 58: 
@@ -246876,7 +247267,7 @@
 58:   Number of samples:  3
 58:   Average distance:   1.72076  nm
 58:   Standard deviation: 1.24839  nm
-58: [       OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms)
+58: [       OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms)
 58: [ RUN      ] DistanceModuleTest.HandlesSelectionFromGroup
 58: Analyzed topology coordinates
 58: 
@@ -246893,7 +247284,7 @@
 58:   Number of samples:  2
 58:   Average distance:   1.00000  nm
 58:   Standard deviation: 0.00000  nm
-58: [       OK ] DistanceModuleTest.HandlesSelectionFromGroup (7 ms)
+58: [       OK ] DistanceModuleTest.HandlesSelectionFromGroup (4 ms)
 58: [ RUN      ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices
 58: Analyzed topology coordinates
 58: 
@@ -246910,7 +247301,7 @@
 58:   Number of samples:  2
 58:   Average distance:   1.00000  nm
 58:   Standard deviation: 0.00000  nm
-58: [       OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (7 ms)
+58: [       OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (4 ms)
 58: [ RUN      ] DistanceModuleTest.HandlesSelectionFromLargeGroup
 58: Analyzed topology coordinates
 58: 
@@ -246927,8 +247318,8 @@
 58:   Number of samples:  10
 58:   Average distance:   1.82913  nm
 58:   Standard deviation: 0.78478  nm
-58: [       OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (8 ms)
-58: [----------] 6 tests from DistanceModuleTest (33 ms total)
+58: [       OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (4 ms)
+58: [----------] 6 tests from DistanceModuleTest (22 ms total)
 58: 
 58: [----------] 2 tests from ExtractClusterModuleTest
 58: [ RUN      ] ExtractClusterModuleTest.WorksWithAllAtoms
@@ -247008,7 +247399,7 @@
 58: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3
 58: Molecular van der Waals volume assuming homogeneity:  0.1256 +/- 0.0000 nm^3
 58: Fractional free volume 0.194 +/- 0.000
-58: [       OK ] FreeVolumeModuleTest.ComputesFreeVolume (88 ms)
+58: [       OK ] FreeVolumeModuleTest.ComputesFreeVolume (46 ms)
 58: [ RUN      ] FreeVolumeModuleTest.ComputesFreeVolumeSelection
 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
@@ -247062,8 +247453,8 @@
 58: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3
 58: Molecular van der Waals volume assuming homogeneity:  0.1247 +/- 0.0000 nm^3
 58: Fractional free volume 0.200 +/- 0.000
-58: [       OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (91 ms)
-58: [----------] 2 tests from FreeVolumeModuleTest (179 ms total)
+58: [       OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (43 ms)
+58: [----------] 2 tests from FreeVolumeModuleTest (90 ms total)
 58: 
 58: [----------] 11 tests from MsdModuleTest
 58: [ RUN      ] MsdModuleTest.threeDimensionalDiffusion
@@ -247093,7 +247484,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] MsdModuleTest.twoDimensionalDiffusion (3 ms)
+58: [       OK ] MsdModuleTest.twoDimensionalDiffusion (1 ms)
 58: [ RUN      ] MsdModuleTest.oneDimensionalDiffusion
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    1.000   
Reading frame       2 time    2.000   
Reading frame       3 time    3.000   
Reading frame       4 time    4.000   
Reading frame       5 time    5.000   
Reading frame       6 time    6.000   
Reading frame       7 time    7.000   
Reading frame       8 time    8.000   
Reading frame       9 time    9.000   
Last frame          9 time    9.000   
 58: Analyzed 10 frames, last time 9.000
@@ -247133,7 +247524,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] MsdModuleTest.roundingFail (1 ms)
+58: [       OK ] MsdModuleTest.roundingFail (0 ms)
 58: [ RUN      ] MsdModuleTest.multipleGroupsWork
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]:
@@ -247173,7 +247564,7 @@
 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent.
 58: 
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 58: Analyzed 21 frames, last time 40.000
-58: Setting the LD random seed to -59244805
+58: Setting the LD random seed to -15731970
 58: 
 58: Generated 2145 of the 2145 non-bonded parameter combinations
 58: 
@@ -247200,7 +247591,7 @@
 58: Note that mdrun will redetermine rlist based on the actual pair-list setup
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] MsdModuleTest.multipleGroupsWork (17 ms)
+58: [       OK ] MsdModuleTest.multipleGroupsWork (14 ms)
 58: [ DISABLED ] MsdModuleTest.DISABLED_trestartLessThanDt
 58: [ RUN      ] MsdModuleTest.trestartGreaterThanDt
 58: 
@@ -247239,7 +247630,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 58: Analyzed 21 frames, last time 40.000
-58: Setting the LD random seed to -562574492
+58: Setting the LD random seed to -420498945
 58: 
 58: Generated 2145 of the 2145 non-bonded parameter combinations
 58: 
@@ -247266,7 +247657,7 @@
 58: Note that mdrun will redetermine rlist based on the actual pair-list setup
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] MsdModuleTest.trestartGreaterThanDt (17 ms)
+58: [       OK ] MsdModuleTest.trestartGreaterThanDt (13 ms)
 58: [ RUN      ] MsdModuleTest.molTest
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]:
@@ -247304,7 +247695,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 58: Analyzed 21 frames, last time 40.000
-58: Setting the LD random seed to 1122959326
+58: Setting the LD random seed to -286404612
 58: 
 58: Generated 2145 of the 2145 non-bonded parameter combinations
 58: 
@@ -247331,7 +247722,7 @@
 58: Note that mdrun will redetermine rlist based on the actual pair-list setup
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] MsdModuleTest.molTest (17 ms)
+58: [       OK ] MsdModuleTest.molTest (13 ms)
 58: [ RUN      ] MsdModuleTest.beginFit
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]:
@@ -247371,7 +247762,7 @@
 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent.
 58: 
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 58: Analyzed 21 frames, last time 40.000
-58: Setting the LD random seed to -35797429
+58: Setting the LD random seed to -1144070529
 58: 
 58: Generated 2145 of the 2145 non-bonded parameter combinations
 58: 
@@ -247398,7 +247789,7 @@
 58: Note that mdrun will redetermine rlist based on the actual pair-list setup
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] MsdModuleTest.beginFit (17 ms)
+58: [       OK ] MsdModuleTest.beginFit (13 ms)
 58: [ RUN      ] MsdModuleTest.endFit
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]:
@@ -247438,7 +247829,7 @@
 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent.
 58: 
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 58: Analyzed 21 frames, last time 40.000
-58: Setting the LD random seed to -823429153
+58: Setting the LD random seed to -12129
 58: 
 58: Generated 2145 of the 2145 non-bonded parameter combinations
 58: 
@@ -247465,7 +247856,7 @@
 58: Note that mdrun will redetermine rlist based on the actual pair-list setup
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] MsdModuleTest.endFit (14 ms)
+58: [       OK ] MsdModuleTest.endFit (13 ms)
 58: [ RUN      ] MsdModuleTest.notEnoughPointsForFitErrorEstimate
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]:
@@ -247508,7 +247899,7 @@
 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent.
 58: 
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 58: Analyzed 21 frames, last time 40.000
-58: Setting the LD random seed to -1409306637
+58: Setting the LD random seed to 1869610815
 58: 
 58: Generated 2145 of the 2145 non-bonded parameter combinations
 58: 
@@ -247535,8 +247926,8 @@
 58: Note that mdrun will redetermine rlist based on the actual pair-list setup
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (15 ms)
-58: [----------] 11 tests from MsdModuleTest (108 ms total)
+58: [       OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (13 ms)
+58: [----------] 11 tests from MsdModuleTest (89 ms total)
 58: 
 58: [----------] 9 tests from PairDistanceModuleTest
 58: [ RUN      ] PairDistanceModuleTest.ComputesAllDistances
@@ -247564,7 +247955,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (2 ms)
+58: [       OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms)
 58: [ RUN      ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff
 58: Analyzed topology coordinates
 58: 
@@ -247656,7 +248047,7 @@
 58:          using another file format for your input.
 58: 
 58: [       OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms)
-58: [----------] 9 tests from PairDistanceModuleTest (13 ms total)
+58: [----------] 9 tests from PairDistanceModuleTest (10 ms total)
 58: 
 58: [----------] 5 tests from RdfModuleTest
 58: [ RUN      ] RdfModuleTest.BasicTest
@@ -247671,7 +248062,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] RdfModuleTest.BasicTest (11 ms)
+58: [       OK ] RdfModuleTest.BasicTest (10 ms)
 58: [ RUN      ] RdfModuleTest.SelectionsSolelyFromIndexFileWork
 58: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms.
 58: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
@@ -247702,7 +248093,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] RdfModuleTest.CalculatesSurf (6 ms)
+58: [       OK ] RdfModuleTest.CalculatesSurf (5 ms)
 58: [ RUN      ] RdfModuleTest.CalculatesXY
 58: Analyzed topology coordinates
 58: 
@@ -247716,7 +248107,7 @@
 58:          using another file format for your input.
 58: 
 58: [       OK ] RdfModuleTest.CalculatesXY (12 ms)
-58: [----------] 5 tests from RdfModuleTest (51 ms total)
+58: [----------] 5 tests from RdfModuleTest (47 ms total)
 58: 
 58: [----------] 5 tests from SasaModuleTest
 58: [ RUN      ] SasaModuleTest.BasicTest
@@ -247761,7 +248152,7 @@
 58: -------- -------- --- Thank You --- -------- --------
 58: 
 58: Analyzed topology coordinates
-58: [       OK ] SasaModuleTest.BasicTest (6 ms)
+58: [       OK ] SasaModuleTest.BasicTest (5 ms)
 58: [ RUN      ] SasaModuleTest.HandlesSelectedResidues
 58: 
 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
@@ -247847,7 +248238,7 @@
 58: -------- -------- --- Thank You --- -------- --------
 58: 
 58: Analyzed topology coordinates
-58: [       OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (3 ms)
+58: [       OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms)
 58: [ RUN      ] SasaModuleTest.HandlesDynamicOutputGroup
 58: 
 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
@@ -247890,7 +248281,7 @@
 58: -------- -------- --- Thank You --- -------- --------
 58: 
 58: Analyzed topology coordinates
-58: [       OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms)
+58: [       OK ] SasaModuleTest.HandlesDynamicOutputGroup (3 ms)
 58: [ RUN      ] SasaModuleTest.HandlesDynamicCalculationGroup
 58: 
 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
@@ -247933,8 +248324,8 @@
 58: -------- -------- --- Thank You --- -------- --------
 58: 
 58: Analyzed topology coordinates
-58: [       OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms)
-58: [----------] 5 tests from SasaModuleTest (23 ms total)
+58: [       OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms)
+58: [----------] 5 tests from SasaModuleTest (19 ms total)
 58: 
 58: [----------] 8 tests from SelectModuleTest
 58: [ RUN      ] SelectModuleTest.BasicTest
@@ -247951,7 +248342,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] SelectModuleTest.BasicTest (3 ms)
+58: [       OK ] SelectModuleTest.BasicTest (2 ms)
 58: [ RUN      ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput
 58: Reading frames from gro file 'Test system', 15 atoms.
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.000   
Last frame          1 time    0.000   
@@ -247981,7 +248372,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (2 ms)
+58: [       OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms)
 58: [ RUN      ] SelectModuleTest.HandlesMaxPDBOutput
 58: Reading frames from gro file 'Test system', 15 atoms.
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.000   
Last frame          1 time    0.000   
@@ -248011,7 +248402,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] SelectModuleTest.HandlesSelectedPDBOutput (2 ms)
+58: [       OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms)
 58: [ RUN      ] SelectModuleTest.NormalizesSizes
 58: Analyzed topology coordinates
 58: 
@@ -248051,7 +248442,7 @@
 58:          using another file format for your input.
 58: 
 58: [       OK ] SelectModuleTest.WritesResidueIndices (1 ms)
-58: [----------] 8 tests from SelectModuleTest (15 ms total)
+58: [----------] 8 tests from SelectModuleTest (12 ms total)
 58: 
 58: [----------] 10 tests from SurfaceAreaTest
 58: [ RUN      ] SurfaceAreaTest.ComputesSinglePoint
@@ -248067,14 +248458,14 @@
 58: [ RUN      ] SurfaceAreaTest.SurfacePoints42
 58: [       OK ] SurfaceAreaTest.SurfacePoints42 (0 ms)
 58: [ RUN      ] SurfaceAreaTest.SurfacePoints122
-58: [       OK ] SurfaceAreaTest.SurfacePoints122 (1 ms)
+58: [       OK ] SurfaceAreaTest.SurfacePoints122 (0 ms)
 58: [ RUN      ] SurfaceAreaTest.Computes100Points
 58: [       OK ] SurfaceAreaTest.Computes100Points (0 ms)
 58: [ RUN      ] SurfaceAreaTest.Computes100PointsWithRectangularPBC
 58: [       OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms)
 58: [ RUN      ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC
 58: [       OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms)
-58: [----------] 10 tests from SurfaceAreaTest (6 ms total)
+58: [----------] 10 tests from SurfaceAreaTest (5 ms total)
 58: 
 58: [----------] 4 tests from TopologyInformation
 58: [ RUN      ] TopologyInformation.CantWorkWithoutReadingAFile
@@ -248090,7 +248481,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] TopologyInformation.WorksWithGroFile (1 ms)
+58: [       OK ] TopologyInformation.WorksWithGroFile (0 ms)
 58: [ RUN      ] TopologyInformation.WorksWithPdbFile
 58: 
 58: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -248136,7 +248527,7 @@
 58: There were 4 NOTEs
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-58: Setting the LD random seed to 2142222332
+58: Setting the LD random seed to 2145255398
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -248148,8 +248539,8 @@
 58: Analysing Protein...
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] TopologyInformation.WorksWithTprFromPdbFile (168 ms)
-58: [----------] 4 tests from TopologyInformation (170 ms total)
+58: [       OK ] TopologyInformation.WorksWithTprFromPdbFile (159 ms)
+58: [----------] 4 tests from TopologyInformation (161 ms total)
 58: 
 58: [----------] 4 tests from TrajectoryModuleTest
 58: [ RUN      ] TrajectoryModuleTest.BasicTest
@@ -248166,7 +248557,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] TrajectoryModuleTest.BasicTest (2 ms)
+58: [       OK ] TrajectoryModuleTest.BasicTest (1 ms)
 58: [ RUN      ] TrajectoryModuleTest.PlotsXOnly
 58: Reading frames from gro file 'Test system', 15 atoms.
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.000   
Last frame          1 time    0.000   
@@ -248196,7 +248587,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] TrajectoryModuleTest.HandlesNoVelocities (2 ms)
+58: [       OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms)
 58: [ RUN      ] TrajectoryModuleTest.HandlesNoForces
 58: Reading frames from gro file 'Test system', 15 atoms.
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.000   
Last frame          1 time    0.000   
@@ -248212,7 +248603,7 @@
 58:          using another file format for your input.
 58: 
 58: [       OK ] TrajectoryModuleTest.HandlesNoForces (1 ms)
-58: [----------] 4 tests from TrajectoryModuleTest (8 ms total)
+58: [----------] 4 tests from TrajectoryModuleTest (5 ms total)
 58: 
 58: [----------] 5 tests from UnionFinderTest
 58: [ RUN      ] UnionFinderTest.WorksEmpty
@@ -248265,7 +248656,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/1
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248298,7 +248689,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (7 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/2
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248331,7 +248722,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/3
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248364,7 +248755,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/4
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248430,7 +248821,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/6
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248463,7 +248854,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/7
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248496,7 +248887,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/8
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248529,7 +248920,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (15 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (13 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/9
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248562,7 +248953,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (15 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (13 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/10
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248595,7 +248986,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (14 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (13 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/11
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248628,7 +249019,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (14 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (13 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/12
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248661,7 +249052,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (15 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (13 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/13
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248694,7 +249085,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (14 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (13 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/14
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248727,7 +249118,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (14 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (13 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/15
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248760,7 +249151,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (14 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (13 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/16
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248793,7 +249184,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (17 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/17
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248826,7 +249217,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (17 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/18
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248925,7 +249316,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (20 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/21
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248958,7 +249349,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (17 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/22
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -248991,7 +249382,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (18 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/23
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -249024,7 +249415,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (19 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/24
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 58: 
Last frame          0 time    0.000   
@@ -249086,7 +249477,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (23 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (21 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/26
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 58: 
Last frame          0 time    0.000   
@@ -249117,7 +249508,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (23 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (21 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/27
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 58: 
Last frame          0 time    0.000   
@@ -249148,7 +249539,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (23 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (21 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/28
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 58: 
Last frame          0 time    0.000   
@@ -249179,7 +249570,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (24 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (22 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/29
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 58: 
Last frame          0 time    0.000   
@@ -249210,7 +249601,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (24 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (22 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/30
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 58: 
Last frame          0 time    0.000   
@@ -249241,7 +249632,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (23 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (22 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/31
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 58: 
Last frame          0 time    0.000   
@@ -249272,7 +249663,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (24 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (22 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/32
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -249338,7 +249729,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (5 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (4 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/34
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -249371,7 +249762,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (5 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (4 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/35
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -249404,7 +249795,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (5 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (4 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/36
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -249437,7 +249828,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (5 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (4 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/37
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -249470,7 +249861,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (5 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (4 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/38
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -249503,7 +249894,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (5 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (4 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/39
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -249536,7 +249927,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (5 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (4 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/40
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 58: 
Last frame          0 time    0.000   
@@ -249691,7 +250082,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/45
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 58: 
Last frame          0 time    0.000   
@@ -249722,7 +250113,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/46
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 58: 
Last frame          0 time    0.000   
@@ -249753,7 +250144,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/47
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 58: 
Last frame          0 time    0.000   
@@ -249939,7 +250330,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/53
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 58: 
Last frame          0 time    0.000   
@@ -250065,7 +250456,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (21 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (20 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/57
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -250098,7 +250489,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (21 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (20 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/58
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -250131,7 +250522,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (20 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (22 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/59
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -250164,7 +250555,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (20 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (21 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/60
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -250197,7 +250588,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (23 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (22 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/61
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -250230,7 +250621,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (23 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (22 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/62
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -250329,7 +250720,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (18 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/65
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -250395,7 +250786,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (18 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/67
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -250428,7 +250819,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (18 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/68
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -250527,7 +250918,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (19 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (18 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/71
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -250560,7 +250951,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (19 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (18 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/72
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 58: 
Last frame          0 time    0.000   
@@ -250591,7 +250982,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/73
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 58: 
Last frame          0 time    0.000   
@@ -250622,7 +251013,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/74
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 58: 
Last frame          0 time    0.000   
@@ -250808,7 +251199,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/80
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -250940,7 +251331,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (18 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/84
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -250973,7 +251364,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (19 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (18 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/85
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251039,7 +251430,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (18 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/87
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251072,7 +251463,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (18 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/88
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251105,7 +251496,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/89
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251138,7 +251529,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/90
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251237,7 +251628,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/93
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251270,7 +251661,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/94
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251303,7 +251694,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/95
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251336,7 +251727,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/96
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251435,7 +251826,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/99
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251501,7 +251892,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/101
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251534,7 +251925,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/102
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251567,7 +251958,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/103
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251600,7 +251991,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/104
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251633,7 +252024,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/105
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251699,7 +252090,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/107
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251732,7 +252123,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/108
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251765,7 +252156,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/109
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251798,7 +252189,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/110
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251897,7 +252288,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/113
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251930,7 +252321,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/114
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -251963,7 +252354,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/115
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252029,7 +252420,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/117
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252062,7 +252453,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/118
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252095,7 +252486,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/119
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252128,7 +252519,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/120
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252227,7 +252618,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (39 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (38 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/123
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252260,7 +252651,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (39 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (38 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/124
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252359,7 +252750,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (41 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (40 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/127
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252392,7 +252783,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (41 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (49 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/128
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252425,7 +252816,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (18 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/129
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252458,7 +252849,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (25 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/130
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252491,7 +252882,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (18 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/131
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252524,7 +252915,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (15 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/132
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252557,7 +252948,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (14 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/133
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252590,7 +252981,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/134
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252623,7 +253014,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/135
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252656,7 +253047,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/136
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252755,7 +253146,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/139
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -252788,7 +253179,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/140
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -253085,7 +253476,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/149
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -253151,7 +253542,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/151
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -253184,7 +253575,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/152
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -253217,7 +253608,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (17 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/153
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -253250,7 +253641,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (17 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/154
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -253283,7 +253674,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (17 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/155
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -253316,7 +253707,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (17 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/156
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -253349,7 +253740,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (18 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/157
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -253382,7 +253773,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (18 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/158
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -253415,7 +253806,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (19 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/159
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -253448,8 +253839,8 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (17 ms)
-58: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2350 ms total)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (16 ms)
+58: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2282 ms total)
 58: 
 58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/0
@@ -253482,7 +253873,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (33 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (31 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/1
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 58: 
Last frame          0 time    0.000   
@@ -253513,7 +253904,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (33 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (31 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/2
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 58: 
Last frame          0 time    0.000   
@@ -253544,7 +253935,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (32 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (31 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/3
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 58: 
Last frame          0 time    0.000   
@@ -253575,7 +253966,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (32 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (31 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/4
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 58: 
Last frame          0 time    0.000   
@@ -253606,7 +253997,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (34 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (33 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/5
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 58: 
Last frame          0 time    0.000   
@@ -253637,7 +254028,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (34 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (33 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/6
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 58: 
Last frame          0 time    0.000   
@@ -253668,7 +254059,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (34 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (32 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/7
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 58: 
Last frame          0 time    0.000   
@@ -253699,7 +254090,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (34 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (33 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/8
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 58: 
Last frame          0 time    0.000   
@@ -253730,7 +254121,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/9
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 58: 
Last frame          0 time    0.000   
@@ -253761,7 +254152,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/10
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 58: 
Last frame          0 time    0.000   
@@ -253792,7 +254183,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/11
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 58: 
Last frame          0 time    0.000   
@@ -253823,7 +254214,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/12
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 58: 
Last frame          0 time    0.000   
@@ -253854,7 +254245,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/13
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 58: 
Last frame          0 time    0.000   
@@ -253885,7 +254276,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/14
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 58: 
Last frame          0 time    0.000   
@@ -253916,7 +254307,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/15
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 58: 
Last frame          0 time    0.000   
@@ -253947,7 +254338,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/16
 58: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 58: 
Last frame          0 time  500.000   
@@ -253978,7 +254369,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/17
 58: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 58: 
Last frame          0 time  500.000   
@@ -254009,7 +254400,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/18
 58: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 58: 
Last frame          0 time  500.000   
@@ -254040,7 +254431,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/19
 58: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 58: 
Last frame          0 time  500.000   
@@ -254071,7 +254462,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/20
 58: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 58: 
Last frame          0 time  500.000   
@@ -254102,7 +254493,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/21
 58: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 58: 
Last frame          0 time  500.000   
@@ -254133,7 +254524,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/22
 58: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 58: 
Last frame          0 time  500.000   
@@ -254164,7 +254555,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/23
 58: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 58: 
Last frame          0 time  500.000   
@@ -254195,8 +254586,8 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (9 ms)
-58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (443 ms total)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (8 ms)
+58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (416 ms total)
 58: 
 58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0
@@ -254231,7 +254622,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -254297,7 +254688,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -254396,7 +254787,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (14 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (13 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -254429,7 +254820,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -254462,7 +254853,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -254495,7 +254886,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (32 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -254528,7 +254919,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (25 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -254561,7 +254952,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (25 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -254594,7 +254985,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (15 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 58: 
Last frame          0 time    0.000   
@@ -254656,7 +255047,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (28 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (21 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 58: 
Last frame          0 time    0.000   
@@ -254784,7 +255175,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (5 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (4 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -254943,7 +255334,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 58: 
Last frame          0 time    0.000   
@@ -255067,7 +255458,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (7 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (6 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 58: 
Last frame          0 time    0.000   
@@ -255098,7 +255489,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (7 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (6 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255131,7 +255522,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (23 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (22 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255164,7 +255555,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (23 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (22 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255197,7 +255588,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (22 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (21 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255230,7 +255621,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (23 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (21 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255263,7 +255654,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (20 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (18 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255296,7 +255687,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (20 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (18 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255329,7 +255720,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (19 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (18 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255362,7 +255753,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (19 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (18 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 58: 
Last frame          0 time    0.000   
@@ -255393,7 +255784,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 58: 
Last frame          0 time    0.000   
@@ -255424,7 +255815,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 58: 
Last frame          0 time    0.000   
@@ -255455,7 +255846,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 58: 
Last frame          0 time    0.000   
@@ -255486,7 +255877,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255519,7 +255910,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (19 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255552,7 +255943,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (18 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255651,7 +256042,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255717,7 +256108,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255750,7 +256141,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255783,7 +256174,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255816,7 +256207,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (15 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255849,7 +256240,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255882,7 +256273,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -255948,7 +256339,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256014,7 +256405,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256047,7 +256438,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (7 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256080,7 +256471,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (7 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256179,7 +256570,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (40 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (41 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256212,7 +256603,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (40 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (41 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256278,7 +256669,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (39 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (38 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256311,7 +256702,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256344,7 +256735,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256377,7 +256768,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256410,7 +256801,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256443,7 +256834,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256476,7 +256867,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256509,7 +256900,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256575,7 +256966,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (9 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256608,7 +256999,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (9 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256641,7 +257032,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (9 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256674,7 +257065,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (9 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256707,7 +257098,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (16 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (15 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256740,7 +257131,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (16 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (15 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256773,7 +257164,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (16 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (15 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -256806,8 +257197,8 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (16 ms)
-58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1185 ms total)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (15 ms)
+58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1099 ms total)
 58: 
 58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0
@@ -256840,7 +257231,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (33 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (32 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 58: 
Last frame          0 time    0.000   
@@ -256933,7 +257324,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (33 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (32 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 58: 
Last frame          0 time    0.000   
@@ -256964,7 +257355,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 58: 
Last frame          0 time    0.000   
@@ -256995,7 +257386,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 58: 
Last frame          0 time    0.000   
@@ -257026,7 +257417,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 58: 
Last frame          0 time    0.000   
@@ -257057,7 +257448,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8
 58: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 58: 
Last frame          0 time  500.000   
@@ -257088,7 +257479,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9
 58: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 58: 
Last frame          0 time  500.000   
@@ -257119,7 +257510,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10
 58: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 58: 
Last frame          0 time  500.000   
@@ -257150,7 +257541,7 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11
 58: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 58: 
Last frame          0 time  500.000   
@@ -257181,8 +257572,8 @@
 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (9 ms)
-58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (215 ms total)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (8 ms)
+58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (209 ms total)
 58: 
 58: [----------] 3 tests from GyrateTests/GyrateModuleTest
 58: [ RUN      ] GyrateTests/GyrateModuleTest.Works/0
@@ -257203,7 +257594,7 @@
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 58: Analyzed 2 frames, last time 10.000
 58: [       OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms)
-58: [----------] 3 tests from GyrateTests/GyrateModuleTest (13 ms total)
+58: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total)
 58: 
 58: [----------] 6 tests from HBondTests/HbondModuleTest
 58: [ RUN      ] HBondTests/HbondModuleTest.Works/0
@@ -257234,7 +257625,7 @@
 58: Analyzed 2 frames, last time 10.000
 58: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms)
 58: Merging hbonds with Acceptor and Donor swapped
-58: [       OK ] HBondTests/HbondModuleTest.Works/3 (40 ms)
+58: [       OK ] HBondTests/HbondModuleTest.Works/3 (39 ms)
 58: [ RUN      ] HBondTests/HbondModuleTest.Works/4
 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
@@ -257249,7 +257640,7 @@
 58: Analyzed 2 frames, last time 10.000
 58: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms)
 58: [       OK ] HBondTests/HbondModuleTest.Works/5 (37 ms)
-58: [----------] 6 tests from HBondTests/HbondModuleTest (193 ms total)
+58: [----------] 6 tests from HBondTests/HbondModuleTest (189 ms total)
 58: 
 58: [----------] 4 tests from MoleculeTests/ScatteringModule
 58: [ RUN      ] MoleculeTests/ScatteringModule.DirectMode/0
@@ -257274,7 +257665,7 @@
 58: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms)
+58: [       OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms)
 58: [ RUN      ] MoleculeTests/ScatteringModule.DirectMode/1
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 156 atoms
 58: 
Last frame          0 time    0.000   
@@ -257304,7 +257695,7 @@
 58: Acta Cryst. A 24 (1968) pp. 321
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/ScatteringModule.DirectMode/1 (159 ms)
+58: [       OK ] MoleculeTests/ScatteringModule.DirectMode/1 (160 ms)
 58: [ RUN      ] MoleculeTests/ScatteringModule.MCMode/0
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 156 atoms
 58: 
Last frame          0 time    0.000   
@@ -257327,7 +257718,7 @@
 58: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/ScatteringModule.MCMode/0 (6 ms)
+58: [       OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms)
 58: [ RUN      ] MoleculeTests/ScatteringModule.MCMode/1
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 156 atoms
 58: 
Last frame          0 time    0.000   
@@ -257357,16 +257748,16 @@
 58: Acta Cryst. A 24 (1968) pp. 321
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/ScatteringModule.MCMode/1 (40 ms)
-58: [----------] 4 tests from MoleculeTests/ScatteringModule (215 ms total)
+58: [       OK ] MoleculeTests/ScatteringModule.MCMode/1 (36 ms)
+58: [----------] 4 tests from MoleculeTests/ScatteringModule (210 ms total)
 58: 
 58: [----------] Global test environment tear-down
-58: [==========] 385 tests from 24 test suites ran. (5320 ms total)
+58: [==========] 385 tests from 24 test suites ran. (4966 ms total)
 58: [  PASSED  ] 385 tests.
 58: 
 58:   YOU HAVE 1 DISABLED TEST
 58: 
-58/91 Test #58: TrajectoryAnalysisUnitTests ..................   Passed    5.62 sec
+58/91 Test #58: TrajectoryAnalysisUnitTests ..................   Passed    5.08 sec
 test 59
       Start 59: EnergyAnalysisUnitTests
 
@@ -257391,8 +257782,8 @@
 59: 
 59: 
 59: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg
-59: [       OK ] DhdlTest.ExtractDhdl (4 ms)
-59: [----------] 1 test from DhdlTest (5 ms total)
+59: [       OK ] DhdlTest.ExtractDhdl (15 ms)
+59: [----------] 1 test from DhdlTest (15 ms total)
 59: 
 59: [----------] 1 test from OriresTest
 59: [ RUN      ] OriresTest.ExtractOrires
@@ -257403,8 +257794,8 @@
 59: End your selection with 0
 59: Selecting all 7 orientation restraints
 59: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.002         
Reading energy frame      2 time    0.004         
Reading energy frame      3 time    0.006         
Reading energy frame      4 time    0.008         
Reading energy frame      5 time    0.010         
Reading energy frame      6 time    0.012         
Reading energy frame      7 time    0.014         
Reading energy frame      8 time    0.016         
Reading energy frame      9 time    0.018         
Reading energy frame     10 time    0.020         
Last energy frame read 10 time    0.020         
-59: [       OK ] OriresTest.ExtractOrires (6 ms)
-59: [----------] 1 test from OriresTest (7 ms total)
+59: [       OK ] OriresTest.ExtractOrires (9 ms)
+59: [----------] 1 test from OriresTest (9 ms total)
 59: 
 59: [----------] 5 tests from EnergyTest
 59: [ RUN      ] EnergyTest.ExtractEnergy
@@ -257494,7 +257885,7 @@
 59: Pressure                    5.34371        4.1    605.307   -4.88771  (bar)
 59: Box-Z                       2.92457     0.0054  0.0151558  0.0234974  (nm)
 59: Volume                      25.0162       0.14   0.386769   0.598615  (nm^3)
-59: [       OK ] EnergyTest.ExtractEnergyMixed (1 ms)
+59: [       OK ] EnergyTest.ExtractEnergyMixed (2 ms)
 59: [ RUN      ] EnergyTest.ExtractEnergyWithNumberInName
 59: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file
 59: 
@@ -257550,7 +257941,7 @@
 59: LJ (SR)                    -14.1095         --   0.384124   0.932214  (kJ/mol)
 59: 1/Viscosity                 57767.2         --    10666.2     -25998  (m s/kg)
 59: [       OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms)
-59: [----------] 5 tests from EnergyTest (5 ms total)
+59: [----------] 5 tests from EnergyTest (7 ms total)
 59: 
 59: [----------] 2 tests from ViscosityTest
 59: [ RUN      ] ViscosityTest.EinsteinViscosity
@@ -257576,7 +257967,7 @@
 59: Pressure                    5.34371        4.1    605.307   -4.88771  (bar)
 59: 
 59: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps
-59: [       OK ] ViscosityTest.EinsteinViscosity (112 ms)
+59: [       OK ] ViscosityTest.EinsteinViscosity (23 ms)
 59: [ RUN      ] ViscosityTest.EinsteinViscosityIntegral
 59: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file
 59: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.200         
Reading energy frame      2 time    0.400         
Reading energy frame      3 time    0.600         
Reading energy frame      4 time    0.800         
Reading energy frame      5 time    1.000         
Reading energy frame      6 time    1.200         
Reading energy frame      7 time    1.400         
Reading energy frame      8 time    1.600         
Reading energy frame      9 time    1.800         
Reading energy frame     10 time    2.000         
Reading energy frame     11 time    2.200         
Reading energy frame     12 time    2.400         
Reading energy frame     13 time    2.600         
Reading energy frame     14 time    2.800         
Reading energy frame     15 time    3.000         
Reading energy frame     16 time    3.200         
Reading energy frame     17 time    3.400         
Reading energy frame     18 time    3.600         
Reading energy frame     19 time    3.800         
Reading energy frame     20 time    4.000         
Reading energy frame     30 time    6.000         
Reading energy frame     40 time    8.000         
Reading energy frame     50 time   10.000         
Last energy frame read 50 time   10.000         
@@ -257600,13 +257991,13 @@
 59: Pressure                    5.34371        4.1    605.307   -4.88771  (bar)
 59: 
 59: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps
-59: [       OK ] ViscosityTest.EinsteinViscosityIntegral (119 ms)
-59: [----------] 2 tests from ViscosityTest (232 ms total)
+59: [       OK ] ViscosityTest.EinsteinViscosityIntegral (24 ms)
+59: [----------] 2 tests from ViscosityTest (48 ms total)
 59: 
 59: [----------] Global test environment tear-down
-59: [==========] 11 tests from 5 test suites ran. (249 ms total)
+59: [==========] 11 tests from 5 test suites ran. (81 ms total)
 59: [  PASSED  ] 11 tests.
-59/91 Test #59: EnergyAnalysisUnitTests ......................   Passed    0.33 sec
+59/91 Test #59: EnergyAnalysisUnitTests ......................   Passed    0.18 sec
 test 60
       Start 60: ToolUnitTests
 
@@ -257646,7 +258037,7 @@
 60: 
 60: 
 60: There were 4 NOTEs
-60: Setting the LD random seed to -160041041
+60: Setting the LD random seed to -147603497
 60: 
 60: Generated 330891 of the 330891 non-bonded parameter combinations
 60: 
@@ -257674,7 +258065,7 @@
 60:    comm-mode                      = Linear
 60:    nstcomm                        = 100
 60:    bd-fric                        = 0
-60:    ld-seed                        = -160041041
+60:    ld-seed                        = -147603497
 60:    emtol                          = 10
 60:    emstep                         = 0.01
 60:    niter                          = 20
@@ -260575,21 +260966,21 @@
 60: Compressed X:     156  (total 156 atoms)
 60: Or. Res. Fit:     156  (total 156 atoms)
 60: QMMM        :     156  (total 156 atoms)
-60: [       OK ] DumpTest.WorksWithTpr (6 ms)
+60: [       OK ] DumpTest.WorksWithTpr (4 ms)
 60: [ RUN      ] DumpTest.WorksWithTprAndMdpWriting
 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 60: [       OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms)
-60: [----------] 2 tests from DumpTest (7 ms total)
+60: [----------] 2 tests from DumpTest (5 ms total)
 60: 
 60: [----------] 3 tests from HelpwritingTest
 60: [ RUN      ] HelpwritingTest.ConvertTprWritesHelp
-60: [       OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms)
+60: [       OK ] HelpwritingTest.ConvertTprWritesHelp (8 ms)
 60: [ RUN      ] HelpwritingTest.DumpWritesHelp
 60: [       OK ] HelpwritingTest.DumpWritesHelp (0 ms)
 60: [ RUN      ] HelpwritingTest.ReportMethodsWritesHelp
 60: [       OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms)
-60: [----------] 3 tests from HelpwritingTest (0 ms total)
+60: [----------] 3 tests from HelpwritingTest (8 ms total)
 60: 
 60: [----------] 7 tests from GmxMakeNdx
 60: [ RUN      ] GmxMakeNdx.WritesDefaultProteinIndexGroups
@@ -260619,7 +261010,7 @@
 60:  'ri': residue index
 60: 
 60: > 
-60: [       OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (2 ms)
+60: [       OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (6 ms)
 60: [ RUN      ] GmxMakeNdx.HandlesNoStructureInput
 60: Going to read 1 old index file(s)
 60: Deducing 22 atoms in the system from indices in the index file
@@ -260668,7 +261059,7 @@
 60:  'ri': residue index
 60: 
 60: > 
-60: [       OK ] GmxMakeNdx.HandlesNotProtein (1 ms)
+60: [       OK ] GmxMakeNdx.HandlesNotProtein (0 ms)
 60: [ RUN      ] GmxMakeNdx.HandlesEmptyIndexResult
 60: Going to read 1 old index file(s)
 60: Deducing 22 atoms in the system from indices in the index file
@@ -260768,7 +261159,7 @@
 60: 
 60: > 
 60: [       OK ] GmxMakeNdx.Splitat (0 ms)
-60: [----------] 7 tests from GmxMakeNdx (6 ms total)
+60: [----------] 7 tests from GmxMakeNdx (10 ms total)
 60: 
 60: [----------] 4 tests from ReportMethodsTest
 60: 
@@ -260801,7 +261192,7 @@
 60: 
 60: 
 60: There were 4 NOTEs
-60: Setting the LD random seed to -113513649
+60: Setting the LD random seed to -17833173
 60: 
 60: Generated 330891 of the 330891 non-bonded parameter combinations
 60: 
@@ -260872,7 +261263,7 @@
 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-60: Setting the LD random seed to -109186113
+60: Setting the LD random seed to 1945089911
 60: 
 60: Generated 330891 of the 330891 non-bonded parameter combinations
 60: 
@@ -260920,7 +261311,7 @@
 60:   Run end step                                  200000     
 60:   Run end time                                     200 ps  
 60: 
-60: [       OK ] ConvertTprTest.ExtendRuntimeExtensionTest (162 ms)
+60: [       OK ] ConvertTprTest.ExtendRuntimeExtensionTest (165 ms)
 60: [ RUN      ] ConvertTprTest.UntilRuntimeExtensionTest
 60: 
 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]:
@@ -260955,7 +261346,7 @@
 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-60: Setting the LD random seed to -805371906
+60: Setting the LD random seed to 1475706875
 60: 
 60: Generated 330891 of the 330891 non-bonded parameter combinations
 60: 
@@ -260985,7 +261376,7 @@
 60:   Run end step                                  100000     
 60:   Run end time                                     100 ps  
 60: 
-60: [       OK ] ConvertTprTest.UntilRuntimeExtensionTest (160 ms)
+60: [       OK ] ConvertTprTest.UntilRuntimeExtensionTest (162 ms)
 60: [ RUN      ] ConvertTprTest.nstepRuntimeExtensionTest
 60: 
 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]:
@@ -261021,7 +261412,7 @@
 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 60: Setting nsteps to 102
 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-60: Setting the LD random seed to 2041290199
+60: Setting the LD random seed to 2071920503
 60: 
 60: Generated 330891 of the 330891 non-bonded parameter combinations
 60: 
@@ -261050,7 +261441,7 @@
 60:   Run end step                                     102     
 60:   Run end time                                   0.102 ps  
 60: 
-60: [       OK ] ConvertTprTest.nstepRuntimeExtensionTest (162 ms)
+60: [       OK ] ConvertTprTest.nstepRuntimeExtensionTest (165 ms)
 60: [ RUN      ] ConvertTprTest.generateVelocitiesTest
 60: 
 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]:
@@ -261085,7 +261476,7 @@
 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-60: Setting the LD random seed to -575210625
+60: Setting the LD random seed to -608797203
 60: 
 60: Generated 330891 of the 330891 non-bonded parameter combinations
 60: 
@@ -261098,7 +261489,7 @@
 60: 
 60: This run will generate roughly 0 Mb of data
 60: [       OK ] ConvertTprTest.generateVelocitiesTest (163 ms)
-60: [----------] 4 tests from ConvertTprTest (649 ms total)
+60: [----------] 4 tests from ConvertTprTest (655 ms total)
 60: 
 60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats
 60: [ RUN      ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr
@@ -261254,7 +261645,7 @@
 60: Note that major changes are planned in future for trjconv, to improve usability and utility.
 60: Select group for output
 60: Selected 2: 'SecondWaterMolecule'
-60: [       OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (6 ms)
+60: [       OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (0 ms)
 60: [ RUN      ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb
 60: Will write trr: Trajectory in portable xdr format
 60: Group     0 (         System) has     6 elements
@@ -261286,7 +261677,7 @@
 60: Select group for output
 60: Selected 2: 'SecondWaterMolecule'
 60: [       OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms)
-60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (10 ms total)
+60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (4 ms total)
 60: 
 60: [----------] 30 tests from Works/TrjconvDumpTest
 60: [ RUN      ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00
@@ -261500,7 +261891,7 @@
 60: 
 60: 
 60: Note that major changes are planned in future for trjconv, to improve usability and utility.
-60: [       OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (9 ms)
+60: [       OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (0 ms)
 60: [ RUN      ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00
 60: Will write trr: Trajectory in portable xdr format
 60: Reading frames from gro file 'Generated by trjconv t=   0.00000 step= 0', 6 atoms.
@@ -261640,7 +262031,7 @@
 60: 
 60: 
 60: Note that major changes are planned in future for trjconv, to improve usability and utility.
-60: [       OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 (5 ms)
+60: [       OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 (0 ms)
 60: [ RUN      ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00
 60: Will write trr: Trajectory in portable xdr format
 60: 
Reading frame       0 time    0.000   
Reading frame       0 time    0.000   
Reading frame       1 time    1.000   
Last frame          1 time    1.000   
@@ -261652,12 +262043,12 @@
 60: 
 60: Note that major changes are planned in future for trjconv, to improve usability and utility.
 60: [       OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms)
-60: [----------] 30 tests from Works/TrjconvDumpTest (22 ms total)
+60: [----------] 30 tests from Works/TrjconvDumpTest (8 ms total)
 60: 
 60: [----------] Global test environment tear-down
-60: [==========] 62 tests from 7 test suites ran. (1028 ms total)
+60: [==========] 62 tests from 7 test suites ran. (1025 ms total)
 60: [  PASSED  ] 62 tests.
-60/91 Test #60: ToolUnitTests ................................   Passed    1.14 sec
+60/91 Test #60: ToolUnitTests ................................   Passed    1.13 sec
 test 61
       Start 61: FileIOTests
 
@@ -261684,10 +262075,10 @@
 61: 
 61: [----------] 2 tests from FileMD5Test
 61: [ RUN      ] FileMD5Test.CanComputeMD5
-61: [       OK ] FileMD5Test.CanComputeMD5 (0 ms)
+61: [       OK ] FileMD5Test.CanComputeMD5 (3 ms)
 61: [ RUN      ] FileMD5Test.ReturnsErrorIfFileModeIsWrong
 61: [       OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms)
-61: [----------] 2 tests from FileMD5Test (0 ms total)
+61: [----------] 2 tests from FileMD5Test (3 ms total)
 61: 
 61: [----------] 4 tests from FileTypeTest
 61: [ RUN      ] FileTypeTest.CorrectValueForEmptyString
@@ -261717,12 +262108,12 @@
 61: [ RUN      ] MrcDensityMap.ReadsCoordinateTransformationFromFile
 61: [       OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms)
 61: [ RUN      ] MrcDensityMap.ReadsDensityDataFromFile
-61: [       OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms)
-61: [----------] 4 tests from MrcDensityMap (0 ms total)
+61: [       OK ] MrcDensityMap.ReadsDensityDataFromFile (2 ms)
+61: [----------] 4 tests from MrcDensityMap (3 ms total)
 61: 
 61: [----------] 8 tests from MrcDensityMapHeaderTest
 61: [ RUN      ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader
-61: [       OK ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader (0 ms)
+61: [       OK ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader (2 ms)
 61: [ RUN      ] MrcDensityMapHeaderTest.DataSizeIsCorrect
 61: [       OK ] MrcDensityMapHeaderTest.DataSizeIsCorrect (0 ms)
 61: [ RUN      ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid
@@ -261737,7 +262128,7 @@
 61: [       OK ] MrcDensityMapHeaderTest.GetsCorrectExtents (0 ms)
 61: [ RUN      ] MrcDensityMapHeaderTest.IsSane
 61: [       OK ] MrcDensityMapHeaderTest.IsSane (0 ms)
-61: [----------] 8 tests from MrcDensityMapHeaderTest (0 ms total)
+61: [----------] 8 tests from MrcDensityMapHeaderTest (2 ms total)
 61: 
 61: [----------] 10 tests from ReadTest
 61: [ RUN      ] ReadTest.get_eint_ReadsInteger
@@ -261830,8 +262221,8 @@
 61: [ RUN      ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2
 61: [       OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms)
 61: [ RUN      ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3
-61: [       OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (6 ms)
-61: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (6 ms total)
+61: [       OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms)
+61: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total)
 61: 
 61: [----------] 360 tests from FileTypeMatch/FileTypeTest
 61: [ RUN      ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0
@@ -262568,9 +262959,9 @@
 61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total)
 61: 
 61: [----------] Global test environment tear-down
-61: [==========] 413 tests from 15 test suites ran. (11 ms total)
+61: [==========] 413 tests from 15 test suites ran. (13 ms total)
 61: [  PASSED  ] 413 tests.
-61/91 Test #61: FileIOTests ..................................   Passed    0.16 sec
+61/91 Test #61: FileIOTests ..................................   Passed    0.10 sec
 test 62
       Start 62: SelectionUnitTests
 
@@ -262586,7 +262977,7 @@
 62: 
 62: [----------] 15 tests from IndexBlockTest
 62: [ RUN      ] IndexBlockTest.CreatesUnknownBlock
-62: [       OK ] IndexBlockTest.CreatesUnknownBlock (0 ms)
+62: [       OK ] IndexBlockTest.CreatesUnknownBlock (4 ms)
 62: [ RUN      ] IndexBlockTest.CreatesAtomBlock
 62: [       OK ] IndexBlockTest.CreatesAtomBlock (0 ms)
 62: [ RUN      ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology
@@ -262615,7 +263006,7 @@
 62: [       OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms)
 62: [ RUN      ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative
 62: [       OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms)
-62: [----------] 15 tests from IndexBlockTest (0 ms total)
+62: [----------] 15 tests from IndexBlockTest (6 ms total)
 62: 
 62: [----------] 11 tests from IndexMapTest
 62: [ RUN      ] IndexMapTest.InitializesAtomBlock
@@ -262653,23 +263044,23 @@
 62: 
 62: [----------] 15 tests from NeighborhoodSearchTest
 62: [ RUN      ] NeighborhoodSearchTest.SimpleSearch
-62: [       OK ] NeighborhoodSearchTest.SimpleSearch (17 ms)
+62: [       OK ] NeighborhoodSearchTest.SimpleSearch (13 ms)
 62: [ RUN      ] NeighborhoodSearchTest.SimpleSearchXY
-62: [       OK ] NeighborhoodSearchTest.SimpleSearchXY (16 ms)
+62: [       OK ] NeighborhoodSearchTest.SimpleSearchXY (13 ms)
 62: [ RUN      ] NeighborhoodSearchTest.GridSearchBox
-62: [       OK ] NeighborhoodSearchTest.GridSearchBox (1 ms)
+62: [       OK ] NeighborhoodSearchTest.GridSearchBox (2 ms)
 62: [ RUN      ] NeighborhoodSearchTest.GridSearchTriclinic
 62: [       OK ] NeighborhoodSearchTest.GridSearchTriclinic (8 ms)
 62: [ RUN      ] NeighborhoodSearchTest.GridSearch2DPBC
-62: [       OK ] NeighborhoodSearchTest.GridSearch2DPBC (6 ms)
+62: [       OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms)
 62: [ RUN      ] NeighborhoodSearchTest.GridSearchNoPBC
-62: [       OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms)
+62: [       OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms)
 62: [ RUN      ] NeighborhoodSearchTest.GridSearchXYBox
-62: [       OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms)
+62: [       OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms)
 62: [ RUN      ] NeighborhoodSearchTest.SimpleSelfPairsSearch
 62: [       OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms)
 62: [ RUN      ] NeighborhoodSearchTest.GridSelfPairsSearch
-62: [       OK ] NeighborhoodSearchTest.GridSelfPairsSearch (45 ms)
+62: [       OK ] NeighborhoodSearchTest.GridSelfPairsSearch (25 ms)
 62: [ RUN      ] NeighborhoodSearchTest.HandlesConcurrentSearches
 62: [       OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms)
 62: [ RUN      ] NeighborhoodSearchTest.HandlesNoPBC
@@ -262682,7 +263073,7 @@
 62: [       OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms)
 62: [ RUN      ] NeighborhoodSearchTest.GridSearchExclusions
 62: [       OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms)
-62: [----------] 15 tests from NeighborhoodSearchTest (100 ms total)
+62: [----------] 15 tests from NeighborhoodSearchTest (72 ms total)
 62: 
 62: [----------] 13 tests from PositionCalculationTest
 62: [ RUN      ] PositionCalculationTest.ComputesAtomPositions
@@ -262694,7 +263085,7 @@
 62: [ RUN      ] PositionCalculationTest.ComputesResidueCOMPositions
 62: [       OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms)
 62: [ RUN      ] PositionCalculationTest.ComputesGroupCOGPositions
-62: [       OK ] PositionCalculationTest.ComputesGroupCOGPositions (4 ms)
+62: [       OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms)
 62: [ RUN      ] PositionCalculationTest.ComputesGroupCOMPositions
 62: [       OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms)
 62: [ RUN      ] PositionCalculationTest.ComputesPositionsWithCompleteWhole
@@ -262711,11 +263102,11 @@
 62: [       OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms)
 62: [ RUN      ] PositionCalculationTest.HandlesOverlappingStaticCalculations
 62: [       OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms)
-62: [----------] 13 tests from PositionCalculationTest (5 ms total)
+62: [----------] 13 tests from PositionCalculationTest (1 ms total)
 62: 
 62: [----------] 33 tests from SelectionCollectionTest
 62: [ RUN      ] SelectionCollectionTest.HandlesNoSelections
-62: [       OK ] SelectionCollectionTest.HandlesNoSelections (0 ms)
+62: [       OK ] SelectionCollectionTest.HandlesNoSelections (3 ms)
 62: [ RUN      ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType
 62: [       OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms)
 62: [ RUN      ] SelectionCollectionTest.HandlesVelocityAndForceRequests
@@ -262739,7 +263130,7 @@
 62: [ RUN      ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2
 62: [       OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (0 ms)
 62: [ RUN      ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1
-62: [       OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (4 ms)
+62: [       OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms)
 62: [ RUN      ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2
 62: [       OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 (0 ms)
 62: [ RUN      ] SelectionCollectionTest.HandlesUnsortedGroupReference
@@ -262777,14 +263168,14 @@
 62: [ RUN      ] SelectionCollectionTest.RetrieveInvalidSelection
 62: [       OK ] SelectionCollectionTest.RetrieveInvalidSelection (0 ms)
 62: [ RUN      ] SelectionCollectionTest.CanCopyEmptyCollection
-62: [       OK ] SelectionCollectionTest.CanCopyEmptyCollection (4 ms)
+62: [       OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms)
 62: [ RUN      ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately
 62: [       OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms)
-62: [----------] 33 tests from SelectionCollectionTest (15 ms total)
+62: [----------] 33 tests from SelectionCollectionTest (10 ms total)
 62: 
 62: [----------] 14 tests from SelectionCollectionInteractiveTest
 62: [ RUN      ] SelectionCollectionInteractiveTest.HandlesBasicInput
-62: [       OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms)
+62: [       OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (3 ms)
 62: [ RUN      ] SelectionCollectionInteractiveTest.HandlesContinuation
 62: [       OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms)
 62: [ RUN      ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput
@@ -262811,13 +263202,13 @@
 62: [       OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms)
 62: [ RUN      ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively
 62: [       OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms)
-62: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total)
+62: [----------] 14 tests from SelectionCollectionInteractiveTest (6 ms total)
 62: 
 62: [----------] 70 tests from SelectionCollectionDataTest
 62: [ RUN      ] SelectionCollectionDataTest.HandlesAllNone
 62: [       OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesAtomnr
-62: [       OK ] SelectionCollectionDataTest.HandlesAtomnr (4 ms)
+62: [       OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesResnr
 62: [       OK ] SelectionCollectionDataTest.HandlesResnr (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesResIndex
@@ -262843,7 +263234,7 @@
 62: [ RUN      ] SelectionCollectionDataTest.HandlesOccupancy
 62: [       OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesBeta
-62: [       OK ] SelectionCollectionDataTest.HandlesBeta (4 ms)
+62: [       OK ] SelectionCollectionDataTest.HandlesBeta (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesResname
 62: [       OK ] SelectionCollectionDataTest.HandlesResname (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesCoordinateKeywords
@@ -262861,7 +263252,7 @@
 62: [ RUN      ] SelectionCollectionDataTest.HandlesWithinKeyword
 62: [       OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword
-62: [       OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (6 ms)
+62: [       OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesPermuteModifier
 62: [       OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesPlusModifier
@@ -262925,7 +263316,7 @@
 62: [ RUN      ] SelectionCollectionDataTest.HandlesComplexNumericVariables
 62: [       OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesPositionVariables
-62: [       OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms)
+62: [       OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesPositionVariableInModifier
 62: [       OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesConstantPositionInVariable
@@ -262951,10 +263342,10 @@
 62: [ RUN      ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation
 62: [       OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms)
 62: [ RUN      ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent
-62: [       OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (1 ms)
+62: [       OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation
 62: [       OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms)
-62: [----------] 70 tests from SelectionCollectionDataTest (50 ms total)
+62: [----------] 70 tests from SelectionCollectionDataTest (36 ms total)
 62: 
 62: [----------] 17 tests from SelectionOptionTest
 62: [ RUN      ] SelectionOptionTest.ParsesSimpleSelection
@@ -263003,7 +263394,7 @@
 62: [ RUN      ] SelectionFileOptionTest.HandlesRequiredOptionFromFile
 62: [       OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFile (0 ms)
 62: [ RUN      ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet
-62: [       OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet (0 ms)
+62: [       OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet (2 ms)
 62: [ RUN      ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile
 62: [       OK ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile (0 ms)
 62: [ RUN      ] SelectionFileOptionTest.GivesErrorWithNoFile
@@ -263012,12 +263403,12 @@
 62: [       OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms)
 62: [ RUN      ] SelectionFileOptionTest.GivesErrorWithMultipleFiles
 62: [       OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms)
-62: [----------] 9 tests from SelectionFileOptionTest (1 ms total)
+62: [----------] 9 tests from SelectionFileOptionTest (4 ms total)
 62: 
 62: [----------] Global test environment tear-down
-62: [==========] 201 tests from 11 test suites ran. (182 ms total)
+62: [==========] 201 tests from 11 test suites ran. (143 ms total)
 62: [  PASSED  ] 201 tests.
-62/91 Test #62: SelectionUnitTests ...........................   Passed    0.46 sec
+62/91 Test #62: SelectionUnitTests ...........................   Passed    0.24 sec
 test 63
       Start 63: MdrunOutputTests
 
@@ -263028,8 +263419,8 @@
 63: [----------] Global test environment set-up.
 63: [----------] 1 test from MdrunTest
 63: [ RUN      ] MdrunTest.WritesHelp
-63: [       OK ] MdrunTest.WritesHelp (5 ms)
-63: [----------] 1 test from MdrunTest (5 ms total)
+63: [       OK ] MdrunTest.WritesHelp (21 ms)
+63: [----------] 1 test from MdrunTest (21 ms total)
 63: 
 63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput
 63: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0
@@ -263061,7 +263452,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to 1059534589
+63: Setting the LD random seed to -17374097
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -263081,13 +263472,10 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 18 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.360        0.180      199.9
+63:        Time:        0.004        0.002      194.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:        0.960       25.012
+63: Performance:       92.175        0.260
 63: 
Reading frame       0 time    0.000   
 63: # Atoms  6
 63: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -263102,7 +263490,7 @@
 63: Forces           0
 63: Box              2    0.001
 63: Checking file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc
-63: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (264 ms)
+63: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (7 ms)
 63: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -263132,7 +263520,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to 1878989293
+63: Setting the LD random seed to -672203267
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -263153,9 +263541,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.008        0.004      196.8
+63:        Time:        0.001        0.001      186.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:       43.735        0.549
+63: Performance:      333.537        0.072
 63: 
Reading frame       0 time    0.000   
 63: # Atoms  6
 63: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -263170,7 +263558,7 @@
 63: Forces           0
 63: Box              2    0.001
 63: Checking file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc
-63: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (7 ms)
+63: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (5 ms)
 63: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -263200,7 +263588,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to -1111352337
+63: Setting the LD random seed to -67502100
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -263221,9 +263609,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.032        0.016      199.2
+63:        Time:        0.001        0.000      185.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:       10.842        2.214
+63: Performance:      348.450        0.069
 63: 
Reading frame       0 time    0.000   
 63: # Atoms  3
 63: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -263238,8 +263626,8 @@
 63: Forces           0
 63: Box              2    0.001
 63: Checking file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc
-63: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (51 ms)
-63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (324 ms total)
+63: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (5 ms)
+63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (19 ms total)
 63: 
 63: [----------] 2 tests from Argon12/OutputFiles
 63: [ RUN      ] Argon12/OutputFiles.FilesArePresent/0
@@ -263290,10 +263678,10 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.152        0.076      199.9
+63:        Time:        0.002        0.001      193.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:       19.305        1.243
-63: [       OK ] Argon12/OutputFiles.FilesArePresent/0 (127 ms)
+63: Performance:     1388.459        0.017
+63: [       OK ] Argon12/OutputFiles.FilesArePresent/0 (5 ms)
 63: [ RUN      ] Argon12/OutputFiles.FilesArePresent/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]:
@@ -263342,11 +263730,11 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.132        0.066      199.9
+63:        Time:        0.002        0.001      195.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:       22.176        1.082
-63: [       OK ] Argon12/OutputFiles.FilesArePresent/1 (73 ms)
-63: [----------] 2 tests from Argon12/OutputFiles (200 ms total)
+63: Performance:     1358.755        0.018
+63: [       OK ] Argon12/OutputFiles.FilesArePresent/1 (5 ms)
+63: [----------] 2 tests from Argon12/OutputFiles (11 ms total)
 63: 
 63: [----------] 3 tests from MdrunCanWrite/Trajectories
 63: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0
@@ -263372,7 +263760,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 6 steps,      0.0 ps.
-63: Setting the LD random seed to -25430043
+63: Setting the LD random seed to -1300285525
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -263393,10 +263781,10 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.068        0.034      199.7
+63:        Time:        0.005        0.003      196.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:       17.874        1.343
-63: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (44 ms)
+63: Performance:      230.548        0.104
+63: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (7 ms)
 63: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1
 63: Number of degrees of freedom in T-Coupling group System is 12.00
 63: 
@@ -263420,7 +263808,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 6 steps,      0.0 ps.
-63: Setting the LD random seed to 2059403235
+63: Setting the LD random seed to -1100519937
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -263441,10 +263829,10 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.064        0.032      199.7
+63:        Time:        0.004        0.002      194.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:       18.764        1.279
-63: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (41 ms)
+63: Performance:      314.378        0.076
+63: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (6 ms)
 63: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2
 63: Number of degrees of freedom in T-Coupling group System is 12.00
 63: 
@@ -263468,7 +263856,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 6 steps,      0.0 ps.
-63: Setting the LD random seed to -273156618
+63: Setting the LD random seed to 1069373803
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -263489,11 +263877,11 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.064        0.032      199.7
+63:        Time:        0.003        0.002      192.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:       19.016        1.262
-63: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (40 ms)
-63: [----------] 3 tests from MdrunCanWrite/Trajectories (126 ms total)
+63: Performance:      387.107        0.062
+63: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (7 ms)
+63: [----------] 3 tests from MdrunCanWrite/Trajectories (21 ms total)
 63: 
 63: [----------] 3 tests from MdrunCanWrite/NptTrajectories
 63: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0
@@ -263519,7 +263907,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -85093
+63: Setting the LD random seed to -109052487
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -263539,14 +263927,11 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 10 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.033        0.016      199.5
+63:        Time:        0.001        0.001      190.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:       15.907        1.509
-63: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (24 ms)
+63: Performance:      396.341        0.061
+63: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (5 ms)
 63: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1
 63: 
 63: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]:
@@ -263578,7 +263963,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -1094976545
+63: Setting the LD random seed to -253825068
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -263599,10 +263984,10 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.035        0.018      199.4
+63:        Time:        0.001        0.001      189.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:       14.778        1.624
-63: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (26 ms)
+63: Performance:      401.167        0.060
+63: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (5 ms)
 63: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2
 63: Number of degrees of freedom in T-Coupling group System is 12.00
 63: 
@@ -263626,7 +264011,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to 1610529791
+63: Setting the LD random seed to -726142270
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -263646,20 +264031,17 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 10 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.034        0.017      199.4
+63:        Time:        0.001        0.001      190.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:       15.390        1.559
-63: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (26 ms)
-63: [----------] 3 tests from MdrunCanWrite/NptTrajectories (77 ms total)
+63: Performance:      377.750        0.064
+63: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (5 ms)
+63: [----------] 3 tests from MdrunCanWrite/NptTrajectories (15 ms total)
 63: 
 63: [----------] Global test environment tear-down
-63: [==========] 12 tests from 5 test suites ran. (750 ms total)
+63: [==========] 12 tests from 5 test suites ran. (106 ms total)
 63: [  PASSED  ] 12 tests.
-63/91 Test #63: MdrunOutputTests .............................   Passed    0.86 sec
+63/91 Test #63: MdrunOutputTests .............................   Passed    0.23 sec
 test 64
       Start 64: MdrunModulesTests
 
@@ -263696,14 +264078,14 @@
 64: Maximum force     =  4.5099883e+03 on atom 3
 64: Norm of force     =  1.6816849e+03
 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -1224832133
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to 805306251
 64: 
 64: Generated 1 of the 1 non-bonded parameter combinations
 64: 
 64: Excluding 1 bonded neighbours molecule type 'Argon'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (81 ms)
+64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (11 ms)
 64: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation
 64: Number of degrees of freedom in T-Coupling group rest is 33.00
 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -263731,14 +264113,14 @@
 64: Maximum force     =  7.3954834e+03 on atom 2
 64: Norm of force     =  2.7825089e+03
 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -17828481
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to 536672223
 64: 
 64: Generated 1 of the 1 non-bonded parameter combinations
 64: 
 64: Excluding 1 bonded neighbours molecule type 'Argon'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (48 ms)
+64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (5 ms)
 64: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff
 64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (0 ms)
 64: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix
@@ -263770,14 +264152,14 @@
 64: Maximum force     =  7.4724795e+03 on atom 2
 64: Norm of force     =  2.7758003e+03
 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         Setting the LD random seed to -156270792
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         Setting the LD random seed to -39585409
 64: 
 64: Generated 1 of the 1 non-bonded parameter combinations
 64: 
 64: Excluding 1 bonded neighbours molecule type 'Argon'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (11 ms)
+64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms)
 64: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff
 64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms)
 64: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix
@@ -263807,14 +264189,14 @@
 64: Maximum force     =  4.5099883e+03 on atom 3
 64: Norm of force     =  1.6816849e+03
 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -75780225
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -551420433
 64: 
 64: Generated 1 of the 1 non-bonded parameter combinations
 64: 
 64: Excluding 1 bonded neighbours molecule type 'Argon'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (47 ms)
+64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (5 ms)
 64: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy
 64: Number of degrees of freedom in T-Coupling group rest is 33.00
 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -263842,14 +264224,14 @@
 64: Maximum force     =  6.7827656e+03 on atom 2
 64: Norm of force     =  1.9608866e+03
 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -41944369
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to 1475601869
 64: 
 64: Generated 1 of the 1 non-bonded parameter combinations
 64: 
 64: Excluding 1 bonded neighbours molecule type 'Argon'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (33 ms)
+64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (7 ms)
 64: [ RUN      ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch
 64: [       OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (0 ms)
 64: [ RUN      ] DensityFittingTest.CheckpointWorks
@@ -263878,7 +264260,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'Argon'
 64: 2 steps,      0.0 ps.
-64: Setting the LD random seed to -42475651
+64: Setting the LD random seed to -2101521
 64: 
 64: Generated 1 of the 1 non-bonded parameter combinations
 64: 
@@ -263897,9 +264279,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.043        0.021      199.5
+64:        Time:        0.003        0.002      195.2
 64:                  (ns/day)    (hour/ns)
-64: Performance:       12.060        1.990
+64: Performance:      149.706        0.160
 64: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 64: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps
 64: Can not increase nstlist because an NVE ensemble is used
@@ -263918,12 +264300,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.058        0.029      199.6
+64:        Time:        0.001        0.001      189.6
 64:                  (ns/day)    (hour/ns)
-64: Performance:       14.754        1.627
+64: Performance:      675.089        0.036
 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.002         
Last energy frame read 1 time    0.002         [       OK ] DensityFittingTest.CheckpointWorks (74 ms)
-64: [----------] 9 tests from DensityFittingTest (297 ms total)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.002         
Last energy frame read 1 time    0.002         [       OK ] DensityFittingTest.CheckpointWorks (9 ms)
+64: [----------] 9 tests from DensityFittingTest (45 ms total)
 64: 
 64: [----------] 4 tests from MimicTest
 64: [ RUN      ] MimicTest.OneQuantumMol
@@ -263963,15 +264345,12 @@
 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 44 % of the run time was spent in pair search,
-64:       you might want to increase nstlist (this has no effect on accuracy)
-64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.008        0.004      198.6
+64:        Time:        0.001        0.000      193.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       22.345        1.074
+64: Performance:      173.060        0.139
 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -14698049
+64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 2111956698
 64: 
 64: Generated 10 of the 10 non-bonded parameter combinations
 64: 
@@ -263980,7 +264359,7 @@
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] MimicTest.OneQuantumMol (14 ms)
+64: [       OK ] MimicTest.OneQuantumMol (5 ms)
 64: [ RUN      ] MimicTest.AllQuantumMol
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]:
@@ -264018,15 +264397,15 @@
 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 48 % of the run time was spent in pair search,
+64: NOTE: 18 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.007        0.003      198.8
+64:        Time:        0.000        0.000      185.4
 64:                  (ns/day)    (hour/ns)
-64: Performance:       24.741        0.970
+64: Performance:      412.742        0.058
 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1352671781
+64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -472926725
 64: 
 64: Generated 10 of the 10 non-bonded parameter combinations
 64: 
@@ -264035,7 +264414,7 @@
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] MimicTest.AllQuantumMol (13 ms)
+64: [       OK ] MimicTest.AllQuantumMol (4 ms)
 64: [ RUN      ] MimicTest.TwoQuantumMol
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]:
@@ -264073,15 +264452,15 @@
 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 46 % of the run time was spent in pair search,
+64: NOTE: 22 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.007        0.004      198.7
+64:        Time:        0.000        0.000      185.3
 64:                  (ns/day)    (hour/ns)
-64: Performance:       23.851        1.006
+64: Performance:      436.086        0.055
 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -579078723
+64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -339877949
 64: 
 64: Generated 10 of the 10 non-bonded parameter combinations
 64: 
@@ -264090,7 +264469,7 @@
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] MimicTest.TwoQuantumMol (15 ms)
+64: [       OK ] MimicTest.TwoQuantumMol (4 ms)
 64: [ RUN      ] MimicTest.BondCuts
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]:
@@ -264128,15 +264507,15 @@
 64: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 50 % of the run time was spent in pair search,
+64: NOTE: 19 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.012        0.006      199.1
+64:        Time:        0.001        0.000      191.4
 64:                  (ns/day)    (hour/ns)
-64: Performance:       14.751        1.627
+64: Performance:      239.833        0.100
 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -15990849
+64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1258291292
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -264153,8 +264532,8 @@
 64: Note that mdrun will redetermine rlist based on the actual pair-list setup
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] MimicTest.BondCuts (25 ms)
-64: [----------] 4 tests from MimicTest (69 ms total)
+64: [       OK ] MimicTest.BondCuts (9 ms)
+64: [----------] 4 tests from MimicTest (24 ms total)
 64: 
 64: [----------] 2 tests from WithIntegrator/ImdTest
 64: [ RUN      ] WithIntegrator/ImdTest.ImdCanRun/0
@@ -264192,11 +264571,11 @@
 64: IMD: Pulling from IMD remote is enabled (-imdpull).
 64: IMD: Setting port for connection requests to 0.
 64: IMD: Setting up incoming socket.
-64: IMD: Listening for IMD connection on port 40149.
+64: IMD: Listening for IMD connection on port 44699.
 64: IMD: -imdwait not set, starting simulation.
 64: starting mdrun 'Glycine'
 64: 2 steps,      0.0 ps.
-64: Setting the LD random seed to -8980491
+64: Setting the LD random seed to -339902721
 64: 
 64: Generated 20503 of the 20503 non-bonded parameter combinations
 64: 
@@ -264216,14 +264595,11 @@
 64: 
 64: Writing final coordinates.
 64: 
-64: NOTE: 10 % of the run time was spent in pair search,
-64:       you might want to increase nstlist (this has no effect on accuracy)
-64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.033        0.016      199.3
+64:        Time:        0.001        0.001      189.2
 64:                  (ns/day)    (hour/ns)
-64: Performance:       31.727        0.756
-64: [       OK ] WithIntegrator/ImdTest.ImdCanRun/0 (79 ms)
+64: Performance:      829.896        0.029
+64: [       OK ] WithIntegrator/ImdTest.ImdCanRun/0 (54 ms)
 64: [ RUN      ] WithIntegrator/ImdTest.ImdCanRun/1
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]:
@@ -264256,7 +264632,7 @@
 64: IMD: Pulling from IMD remote is enabled (-imdpull).
 64: IMD: Setting port for connection requests to 0.
 64: IMD: Setting up incoming socket.
-64: IMD: Listening for IMD connection on port 46769.
+64: IMD: Listening for IMD connection on port 37749.
 64: IMD: -imdwait not set, starting simulation.
 64: 
 64: Steepest Descents:
@@ -264272,7 +264648,7 @@
 64: Potential Energy  =  1.1977061e+03
 64: Maximum force     =  1.7794875e+04 on atom 9
 64: Norm of force     =  7.8732895e+03
-64: Setting the LD random seed to -1209139207
+64: Setting the LD random seed to 222291470
 64: 
 64: Generated 20503 of the 20503 non-bonded parameter combinations
 64: 
@@ -264281,13 +264657,13 @@
 64: Excluding 3 bonded neighbours molecule type 'Glycine'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] WithIntegrator/ImdTest.ImdCanRun/1 (72 ms)
-64: [----------] 2 tests from WithIntegrator/ImdTest (151 ms total)
+64: [       OK ] WithIntegrator/ImdTest.ImdCanRun/1 (52 ms)
+64: [----------] 2 tests from WithIntegrator/ImdTest (107 ms total)
 64: 
 64: [----------] Global test environment tear-down
-64: [==========] 15 tests from 3 test suites ran. (531 ms total)
+64: [==========] 15 tests from 3 test suites ran. (190 ms total)
 64: [  PASSED  ] 15 tests.
-64/91 Test #64: MdrunModulesTests ............................   Passed    0.63 sec
+64/91 Test #64: MdrunModulesTests ............................   Passed    0.29 sec
 test 65
       Start 65: MdrunIOTests
 
@@ -264318,7 +264694,7 @@
 65: 
 65: 
 65: There were 3 NOTEs
-65: Setting the LD random seed to -108201089
+65: Setting the LD random seed to -573606917
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -264335,7 +264711,7 @@
 65: Note that mdrun will redetermine rlist based on the actual pair-list setup
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] GromppTest.EmptyMdpFileWorks (3 ms)
+65: [       OK ] GromppTest.EmptyMdpFileWorks (2 ms)
 65: [ RUN      ] GromppTest.SimulatedAnnealingWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]:
@@ -264363,7 +264739,7 @@
 65: 
 65: 
 65: There were 3 NOTEs
-65: Setting the LD random seed to -85102377
+65: Setting the LD random seed to -826990611
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -264414,7 +264790,7 @@
 65: 
 65: 
 65: There were 3 NOTEs
-65: Setting the LD random seed to -1879051265
+65: Setting the LD random seed to -1653143553
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -264457,7 +264833,7 @@
 65: There were 2 NOTEs
 65: 
 65: There was 1 WARNING
-65: Setting the LD random seed to -136970249
+65: Setting the LD random seed to 1723816943
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -264505,7 +264881,7 @@
 65:        2         3         2       0.613 nm          0.000 nm
 65: 
 65: There were 3 NOTEs
-65: Setting the LD random seed to 2076151543
+65: Setting the LD random seed to -168080393
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -264548,7 +264924,7 @@
 65:        1         3         5
 65:        2         3         2       0.613 nm          0.000 nm
 65:        1         3         5
-65:        2         3         2 Setting the LD random seed to -169940514
+65:        2         3         2 Setting the LD random seed to 2080177659
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -264563,10 +264939,10 @@
 65: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm
 65: 
 65: Note that mdrun will redetermine rlist based on the actual pair-list setup
-65: [       OK ] GromppTest.InvalidTransformationCoord (4 ms)
+65: [       OK ] GromppTest.InvalidTransformationCoord (3 ms)
 65: [ RUN      ] GromppTest.RejectCRescaleAndAnisotropic
 65: [       OK ] GromppTest.RejectCRescaleAndAnisotropic (0 ms)
-65: [----------] 9 tests from GromppTest (19 ms total)
+65: [----------] 9 tests from GromppTest (17 ms total)
 65: 
 65: [----------] 6 tests from MdrunTerminationTest
 65: [ RUN      ] MdrunTerminationTest.CheckpointRestartAppendsByDefault
@@ -264593,7 +264969,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 2 steps,      0.0 ps.
-65: Setting the LD random seed to -126354689
+65: Setting the LD random seed to -438304786
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -264614,9 +264990,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.041        0.020      199.5
+65:        Time:        0.003        0.001      193.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       12.686        1.892
+65: Performance:      196.986        0.122
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Setting nsteps to 4
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -264652,14 +265028,11 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 13 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.025        0.012      199.1
+65:        Time:        0.001        0.001      187.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       20.817        1.153
-65: [       OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (55 ms)
+65: Performance:      496.422        0.048
+65: [       OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (10 ms)
 65: [ RUN      ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts
 65: Generating 1-4 interactions: fudge = 0.5
 65: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -264685,8 +265058,8 @@
 65: starting mdrun 'spc2'
 65: 100 steps,      0.1 ps.
 65: 
-65: Step 0: Run time exceeded 0.000 hours, will terminate the run within 200 steps
-65: Setting the LD random seed to -818696257
+65: Step 13: Run time exceeded 0.000 hours, will terminate the run within 200 steps
+65: Setting the LD random seed to -1514406403
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -264704,13 +265077,15 @@
 65: 
 65: This run will generate roughly 0 Mb of data
 65: 
-65: NOTE: 27 % of the run time was spent in pair search,
+65: Writing final coordinates.
+65: 
+65: NOTE: 32 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.024        0.012      199.1
+65:        Time:        0.005        0.002      197.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       14.323        1.676
+65: Performance:     3690.379        0.007
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Setting nsteps to 102
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -264725,7 +265100,7 @@
 65:       This can lead to significant performance degradation.
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
-65: 102 steps,      0.1 ps (continuing from step 1,      0.0 ps).
+65: 102 steps,      0.1 ps (continuing from step 100,      0.1 ps).
 65: Input file:
 65:   Run start step                                     0     
 65:   Run start time                                     0 ps  
@@ -264747,10 +265122,10 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.651        0.325      200.0
+65:        Time:        0.001        0.000      187.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       27.088        0.886
-65: [       OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (349 ms)
+65: Performance:      529.291        0.045
+65: [       OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (8 ms)
 65: [ RUN      ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend
 65: Generating 1-4 interactions: fudge = 0.5
 65: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -264775,7 +265150,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 2 steps,      0.0 ps.
-65: Setting the LD random seed to 128966106
+65: Setting the LD random seed to -111294474
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -264795,13 +265170,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 12 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.027        0.014      199.2
+65:        Time:        0.001        0.000      186.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.855        1.273
+65: Performance:      636.886        0.038
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Setting nsteps to 4
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -264837,13 +265209,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 13 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.025        0.012      199.5
+65:        Time:        0.001        0.000      191.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.007        1.142
+65: Performance:      597.671        0.040
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Setting nsteps to 6
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -264879,13 +265248,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 13 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.025        0.012      199.4
+65:        Time:        0.001        0.000      192.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       20.745        1.157
+65: Performance:      562.714        0.043
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Setting nsteps to 8
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -264921,13 +265287,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 14 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.025        0.012      199.4
+65:        Time:        0.001        0.000      188.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.043        1.141
+65: Performance:      563.589        0.043
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21
 65: 
@@ -264942,14 +265305,14 @@
 65: starting mdrun 'spc2'
 65: 8 steps,      0.0 ps (continuing from step 8,      0.0 ps).
 65: 
-65: NOTE: 30 % of the run time was spent in pair search,
+65: NOTE: 25 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.011        0.006      198.7
+65:        Time:        0.000        0.000      171.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       15.426        1.556
-65: [       OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (79 ms)
+65: Performance:      710.564        0.034
+65: [       OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (13 ms)
 65: [ RUN      ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile
 65: Generating 1-4 interactions: fudge = 0.5
 65: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -264974,7 +265337,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 2 steps,      0.0 ps.
-65: Setting the LD random seed to -37749829
+65: Setting the LD random seed to -54034821
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -264994,13 +265357,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 13 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.027        0.014      199.4
+65:        Time:        0.001        0.000      187.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.913        1.269
+65: Performance:      554.392        0.043
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Setting nsteps to 4
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -265037,10 +265397,10 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.040        0.020      199.5
+65:        Time:        0.001        0.000      187.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.805        1.101
-65: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (48 ms)
+65: Performance:     1000.519        0.024
+65: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (6 ms)
 65: [ RUN      ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile
 65: Generating 1-4 interactions: fudge = 0.5
 65: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -265065,7 +265425,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 2 steps,      0.0 ps.
-65: Setting the LD random seed to -210779457
+65: Setting the LD random seed to 1072199662
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -265085,13 +265445,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 13 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.028        0.014      199.3
+65:        Time:        0.001        0.000      186.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.464        1.300
+65: Performance:      630.971        0.038
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Setting nsteps to 4
 65: Input file:
@@ -265111,7 +265468,7 @@
 65:   Run end step                                       4     
 65:   Run end time                                   0.004 ps  
 65: 
-65: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (23 ms)
+65: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (4 ms)
 65: [ RUN      ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles
 65: Generating 1-4 interactions: fudge = 0.5
 65: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -265136,7 +265493,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 2 steps,      0.0 ps.
-65: Setting the LD random seed to -67897413
+65: Setting the LD random seed to -1250189573
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -265156,13 +265513,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 13 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.027        0.014      199.4
+65:        Time:        0.001        0.000      186.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       19.170        1.252
+65: Performance:      608.714        0.039
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Setting nsteps to 4
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -265198,15 +265552,12 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 15 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.024        0.012      199.4
+65:        Time:        0.001        0.000      191.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.280        1.128
-65: [       OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (38 ms)
-65: [----------] 6 tests from MdrunTerminationTest (594 ms total)
+65: Performance:      615.260        0.039
+65: [       OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (6 ms)
+65: [----------] 6 tests from MdrunTerminationTest (50 ms total)
 65: 
 65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks
 65: [ RUN      ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0
@@ -265267,13 +265618,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.129        0.064      199.8
+65:        Time:        0.001        0.001      191.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.778        1.054
+65: Performance:     2137.611        0.011
 65: trr version: GMX_trn_file (single precision)
 65: 
 65: 
-65: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (72 ms)
+65: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (4 ms)
 65: [ RUN      ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]:
@@ -265332,13 +265683,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.160        0.080      199.9
+65:        Time:        0.002        0.001      195.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.299        1.312
+65: Performance:     1573.587        0.015
 65: 
 65: 
-65: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (86 ms)
-65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (159 ms total)
+65: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (4 ms)
+65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (9 ms total)
 65: 
 65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -265420,9 +265771,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.114        0.057      199.9
+65:        Time:        0.001        0.001      192.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.737        0.933
+65: Performance:     1951.408        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -265438,13 +265789,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.063        0.032      199.7
+65:        Time:        0.001        0.001      183.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.526        0.979
+65: Performance:     1421.129        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -265460,17 +265808,14 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.064        0.032      199.7
+65:        Time:        0.001        0.001      190.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.414        0.983
+65: Performance:     1360.655        0.018
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (137 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -265550,9 +265895,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.115        0.058      199.8
+65:        Time:        0.001        0.001      192.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.490        0.942
+65: Performance:     2197.857        0.011
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -265568,13 +265913,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.064        0.032      199.7
+65:        Time:        0.001        0.001      192.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.232        0.990
+65: Performance:     1001.994        0.024
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -265590,17 +265932,14 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.064        0.032      199.7
+65:        Time:        0.001        0.001      191.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.234        0.990
+65: Performance:     1266.598        0.019
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (141 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -265679,13 +266018,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 21 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.016        0.008      199.2
+65:        Time:        0.002        0.001      195.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:      182.271        0.132
+65: Performance:     1552.569        0.015
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -265702,9 +266038,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.074        0.037      199.8
+65:        Time:        0.001        0.001      194.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       20.912        1.148
+65: Performance:     1085.355        0.022
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -265721,13 +266057,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.072        0.036      199.7
+65:        Time:        0.001        0.001      191.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.716        1.105
+65: Performance:     1013.200        0.024
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (97 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -265807,9 +266143,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.134        0.067      199.9
+65:        Time:        0.002        0.001      195.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.960        1.093
+65: Performance:     1613.566        0.015
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -265826,9 +266162,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.074        0.037      199.8
+65:        Time:        0.002        0.001      194.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.054        1.140
+65: Performance:      998.619        0.024
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -265845,13 +266181,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.072        0.036      199.7
+65:        Time:        0.001        0.001      192.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.695        1.106
+65: Performance:     1015.724        0.024
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (158 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -265920,9 +266256,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.117        0.059      199.8
+65:        Time:        0.001        0.001      193.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.073        0.957
+65: Performance:     1997.598        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -265937,13 +266273,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.064        0.032      199.7
+65:        Time:        0.001        0.001      191.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.260        0.989
+65: Performance:     1463.865        0.016
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -265958,17 +266291,14 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.064        0.032      199.7
+65:        Time:        0.001        0.001      192.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.205        0.992
+65: Performance:     1291.168        0.019
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (143 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -266039,9 +266369,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.046        0.023      199.6
+65:        Time:        0.001        0.001      192.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       63.072        0.381
+65: Performance:     2128.747        0.011
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733
 65: 
@@ -266059,9 +266389,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      193.8
+65:        Time:        0.001        0.001      190.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:      683.178        0.035
+65: Performance:     1479.805        0.016
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733
 65: 
@@ -266079,13 +266409,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      193.2
+65:        Time:        0.001        0.001      191.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:      737.227        0.033
+65: Performance:     1368.075        0.018
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (41 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]:
@@ -266154,9 +266484,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.002      194.7
+65:        Time:        0.001        0.001      193.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:      944.152        0.025
+65: Performance:     1953.883        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -266172,9 +266502,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      192.7
+65:        Time:        0.001        0.001      190.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:      776.915        0.031
+65: Performance:     1427.348        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -266190,13 +266520,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      192.7
+65:        Time:        0.001        0.001      191.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:      706.562        0.034
+65: Performance:     1329.593        0.018
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (14 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]:
@@ -266267,9 +266597,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.112        0.056      199.8
+65:        Time:        0.001        0.001      193.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       26.224        0.915
+65: Performance:     2013.924        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -266287,9 +266617,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.063        0.031      199.7
+65:        Time:        0.001        0.001      190.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.831        0.967
+65: Performance:     1395.589        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -266307,13 +266637,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.062        0.031      199.7
+65:        Time:        0.001        0.001      191.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.079        0.957
+65: Performance:     1283.041        0.019
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (137 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]:
@@ -266413,9 +266743,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.128        0.064      199.8
+65:        Time:        0.001        0.001      191.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.890        1.049
+65: Performance:     1961.973        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -266432,9 +266762,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.070        0.035      199.7
+65:        Time:        0.001        0.001      189.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.037        1.089
+65: Performance:     1422.368        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -266451,13 +266781,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.071        0.035      199.7
+65:        Time:        0.001        0.001      190.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.954        1.093
+65: Performance:     1188.590        0.020
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (155 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]:
@@ -266557,9 +266887,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.129        0.064      199.8
+65:        Time:        0.001        0.001      191.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.802        1.053
+65: Performance:     2046.029        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -266576,9 +266906,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.071        0.035      199.7
+65:        Time:        0.001        0.001      189.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.953        1.093
+65: Performance:     1422.989        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -266595,13 +266925,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.071        0.035      199.7
+65:        Time:        0.001        0.001      190.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.911        1.095
+65: Performance:     1277.513        0.019
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (155 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]:
@@ -266701,9 +267031,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.161        0.080      199.9
+65:        Time:        0.134        0.067      199.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.289        1.312
+65: Performance:       21.898        1.096
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -266720,9 +267050,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.090        0.045      199.9
+65:        Time:        0.002        0.001      194.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       17.364        1.382
+65: Performance:      819.264        0.029
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -266739,13 +267069,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.086        0.043      199.8
+65:        Time:        0.002        0.001      191.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.070        1.328
+65: Performance:      818.442        0.029
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (184 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (81 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]:
@@ -266845,9 +267175,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.160        0.080      199.9
+65:        Time:        0.003        0.001      196.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.372        1.306
+65: Performance:     1052.014        0.023
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -266866,7 +267196,7 @@
 65:                Core t (s)   Wall t (s)        (%)
 65:        Time:        0.002        0.001      194.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:      947.832        0.025
+65: Performance:      821.741        0.029
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -266883,13 +267213,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.002      194.2
+65:        Time:        0.002        0.001      191.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:      485.196        0.049
+65: Performance:      841.458        0.029
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (95 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (14 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]:
@@ -266976,9 +267306,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.129        0.065      199.8
+65:        Time:        0.002        0.001      192.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.716        1.057
+65: Performance:     1720.836        0.014
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -266994,9 +267324,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.071        0.035      199.7
+65:        Time:        0.001        0.001      189.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.950        1.093
+65: Performance:     1143.981        0.021
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -267012,13 +267342,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.071        0.036      199.7
+65:        Time:        0.001        0.001      190.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.902        1.096
+65: Performance:     1042.010        0.023
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (155 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (13 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]:
@@ -267107,9 +267437,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.125        0.063      199.8
+65:        Time:        0.002        0.001      191.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       23.432        1.024
+65: Performance:     1801.343        0.013
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811
 65: 
@@ -267127,9 +267457,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.069        0.035      199.7
+65:        Time:        0.001        0.001      189.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.469        1.068
+65: Performance:     1194.685        0.020
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811
 65: 
@@ -267147,13 +267477,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.069        0.034      199.7
+65:        Time:        0.001        0.001      189.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.583        1.063
+65: Performance:     1162.742        0.021
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (153 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (17 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]:
@@ -267240,9 +267570,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.160        0.080      199.9
+65:        Time:        0.002        0.001      193.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.311        1.311
+65: Performance:     1683.682        0.014
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -267258,9 +267588,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.088        0.044      199.8
+65:        Time:        0.002        0.001      193.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       17.678        1.358
+65: Performance:      833.714        0.029
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -267276,13 +267606,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.088        0.044      199.8
+65:        Time:        0.001        0.001      191.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       17.697        1.356
+65: Performance:     1208.407        0.020
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (188 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (13 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]:
@@ -267371,9 +267701,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.155        0.078      199.9
+65:        Time:        0.001        0.001      192.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.951        1.266
+65: Performance:     1977.084        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89
 65: 
@@ -267391,9 +267721,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.084        0.042      199.7
+65:        Time:        0.001        0.001      191.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.400        1.304
+65: Performance:     1194.248        0.020
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89
 65: 
@@ -267411,13 +267741,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.084        0.042      199.8
+65:        Time:        0.001        0.001      179.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.417        1.303
+65: Performance:     1103.346        0.022
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (184 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (12 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]:
@@ -267563,9 +267893,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.408        0.204      199.9
+65:        Time:        0.004        0.002      195.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.201        3.333
+65: Performance:      668.250        0.036
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -267584,9 +267914,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.219        0.110      199.9
+65:        Time:        0.002        0.001      193.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.101        3.380
+65: Performance:      655.313        0.037
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -267605,13 +267935,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.219        0.110      199.9
+65:        Time:        0.002        0.001      193.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.100        3.380
+65: Performance:      647.635        0.037
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (488 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (28 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]:
@@ -267757,9 +268087,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.414        0.207      199.9
+65:        Time:        0.004        0.002      195.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.100        3.380
+65: Performance:      678.405        0.035
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -267778,9 +268108,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.220        0.110      199.9
+65:        Time:        0.002        0.001      192.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.081        3.389
+65: Performance:      682.035        0.035
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -267799,13 +268129,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.220        0.110      199.9
+65:        Time:        0.002        0.001      193.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.072        3.393
+65: Performance:      652.951        0.037
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (497 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (26 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]:
@@ -267951,9 +268281,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.486        0.243      200.0
+65:        Time:        0.005        0.002      196.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        6.039        3.974
+65: Performance:      630.756        0.038
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -267972,9 +268302,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.261        0.131      199.9
+65:        Time:        0.002        0.001      193.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:        5.952        4.033
+65: Performance:      616.189        0.039
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -267993,13 +268323,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.255        0.128      199.9
+65:        Time:        0.003        0.001      193.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:        6.093        3.939
+65: Performance:      579.100        0.041
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (559 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (27 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]:
@@ -268145,9 +268475,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.492        0.246      199.9
+65:        Time:        0.005        0.002      195.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:        5.974        4.018
+65: Performance:      626.714        0.038
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -268166,9 +268496,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.262        0.131      199.9
+65:        Time:        0.002        0.001      193.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:        5.939        4.041
+65: Performance:      615.260        0.039
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -268187,13 +268517,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.255        0.128      199.9
+65:        Time:        0.003        0.001      194.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        6.091        3.940
+65: Performance:      542.046        0.044
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (566 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (27 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]:
@@ -268326,9 +268656,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.319        0.160      199.9
+65:        Time:        0.004        0.002      196.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:        9.201        2.608
+65: Performance:      657.691        0.036
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Update groups can not be used for this system because an incompatible virtual site type is used
 65: 
@@ -268346,9 +268676,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.222        0.111      199.9
+65:        Time:        0.002        0.001      193.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:        6.998        3.429
+65: Performance:      652.037        0.037
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Update groups can not be used for this system because an incompatible virtual site type is used
 65: 
@@ -268366,13 +268696,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.222        0.111      199.9
+65:        Time:        0.002        0.001      193.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:        6.991        3.433
+65: Performance:      602.863        0.040
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (460 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (47 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]:
@@ -268507,9 +268837,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.407        0.204      199.9
+65:        Time:        0.004        0.002      196.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.210        3.329
+65: Performance:      689.182        0.035
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841
 65: 
@@ -268529,9 +268859,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.097        0.048      199.7
+65:        Time:        0.002        0.001      193.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.091        1.492
+65: Performance:      648.537        0.037
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841
 65: 
@@ -268551,13 +268881,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.219        0.109      199.9
+65:        Time:        0.002        0.001      193.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.114        3.374
+65: Performance:      608.033        0.039
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (504 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (111 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]:
@@ -268690,9 +269020,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.657        0.329      200.0
+65:        Time:        0.006        0.003      197.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        4.468        5.372
+65: Performance:      518.699        0.046
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Update groups can not be used for this system because an incompatible virtual site type is used
 65: 
@@ -268710,9 +269040,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.350        0.175      199.9
+65:        Time:        0.003        0.002      194.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:        4.440        5.405
+65: Performance:      517.286        0.046
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Update groups can not be used for this system because an incompatible virtual site type is used
 65: 
@@ -268730,13 +269060,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.350        0.175      199.9
+65:        Time:        0.003        0.002      194.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:        4.439        5.406
+65: Performance:      501.845        0.048
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (768 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (44 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]:
@@ -268871,9 +269201,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.644        0.322      200.0
+65:        Time:        0.005        0.003      196.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:        4.563        5.259
+65: Performance:      558.784        0.043
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793
 65: 
@@ -268893,9 +269223,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.343        0.172      199.9
+65:        Time:        0.003        0.001      194.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:        4.532        5.296
+65: Performance:      532.401        0.045
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793
 65: 
@@ -268915,14 +269245,14 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.154        0.077      199.8
+65:        Time:        0.003        0.002      194.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       10.121        2.371
+65: Performance:      518.108        0.046
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (672 ms)
-65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (6664 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (60 ms)
+65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (634 ms total)
 65: 
 65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -269036,9 +269366,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.234        0.117      199.9
+65:        Time:        0.004        0.002      195.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       12.563        1.910
+65: Performance:      651.777        0.037
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -269055,9 +269385,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.096        0.048      199.7
+65:        Time:        0.002        0.001      192.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.156        1.486
+65: Performance:      673.862        0.036
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -269074,13 +269404,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.096        0.048      199.7
+65:        Time:        0.002        0.001      192.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.240        1.478
+65: Performance:      660.488        0.036
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (272 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (24 ms)
 65: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -269192,9 +269522,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.175        0.087      199.8
+65:        Time:        0.003        0.002      194.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.817        1.427
+65: Performance:      907.037        0.026
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -269211,9 +269541,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.096        0.048      199.7
+65:        Time:        0.003        0.002      193.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.169        1.484
+65: Performance:      499.769        0.048
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -269230,13 +269560,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.096        0.048      199.7
+65:        Time:        0.002        0.001      192.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.150        1.486
+65: Performance:      670.813        0.036
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (221 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (23 ms)
 65: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -269348,9 +269678,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.224        0.112      199.9
+65:        Time:        0.005        0.003      197.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.110        1.831
+65: Performance:      572.227        0.042
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -269367,9 +269697,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.125        0.062      199.9
+65:        Time:        0.003        0.002      195.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       12.446        1.928
+65: Performance:      509.688        0.047
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -269386,13 +269716,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.118        0.059      199.7
+65:        Time:        0.003        0.002      192.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.142        1.826
+65: Performance:      512.169        0.047
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (269 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (25 ms)
 65: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -269504,9 +269834,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.226        0.113      199.9
+65:        Time:        0.004        0.002      197.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.010        1.845
+65: Performance:      749.920        0.032
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -269523,9 +269853,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.124        0.062      199.9
+65:        Time:        0.004        0.002      196.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       12.519        1.917
+65: Performance:      408.913        0.059
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -269542,13 +269872,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.118        0.059      199.7
+65:        Time:        0.003        0.002      191.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.157        1.824
+65: Performance:      516.059        0.047
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (270 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (24 ms)
 65: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -269647,9 +269977,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.182        0.091      199.8
+65:        Time:        0.003        0.002      194.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.109        1.490
+65: Performance:      890.517        0.027
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -269665,9 +269995,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.099        0.050      199.7
+65:        Time:        0.003        0.002      194.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       15.650        1.534
+65: Performance:      509.369        0.047
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -269683,13 +270013,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.099        0.050      199.8
+65:        Time:        0.002        0.001      193.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       15.678        1.531
+65: Performance:      666.563        0.036
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (241 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (35 ms)
 65: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -269790,9 +270120,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.169        0.084      199.8
+65:        Time:        0.003        0.002      193.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       17.405        1.379
+65: Performance:      934.131        0.026
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806
 65: 
@@ -269810,9 +270140,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.094        0.047      199.7
+65:        Time:        0.003        0.002      193.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.577        1.448
+65: Performance:      493.343        0.049
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806
 65: 
@@ -269830,13 +270160,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.094        0.047      199.7
+65:        Time:        0.002        0.001      192.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.511        1.454
+65: Performance:      629.875        0.038
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (284 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (95 ms)
 65: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]:
@@ -269935,9 +270265,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.224        0.112      199.9
+65:        Time:        0.004        0.002      194.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.110        1.831
+65: Performance:      783.193        0.031
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -269953,9 +270283,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.122        0.061      199.7
+65:        Time:        0.003        0.002      194.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       12.780        1.878
+65: Performance:      455.706        0.053
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -269971,13 +270301,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.121        0.061      199.8
+65:        Time:        0.003        0.001      193.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       12.844        1.869
+65: Performance:      598.549        0.040
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (283 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (33 ms)
 65: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]:
@@ -270078,9 +270408,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.218        0.109      199.9
+65:        Time:        0.004        0.002      195.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.461        1.783
+65: Performance:      780.909        0.031
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843
 65: 
@@ -270098,9 +270428,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.118        0.059      199.7
+65:        Time:        0.003        0.002      193.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.188        1.820
+65: Performance:      464.865        0.052
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843
 65: 
@@ -270118,14 +270448,14 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.115        0.057      199.8
+65:        Time:        0.003        0.001      193.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.541        1.772
+65: Performance:      574.408        0.042
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (280 ms)
-65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (2124 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (38 ms)
+65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (301 ms total)
 65: 
 65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -270196,9 +270526,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.116        0.058      199.8
+65:        Time:        0.001        0.001      192.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.291        0.949
+65: Performance:     1882.247        0.013
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -270213,13 +270543,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.064        0.032      199.7
+65:        Time:        0.001        0.001      189.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.449        0.982
+65: Performance:     1402.792        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -270234,17 +270561,14 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.063        0.032      199.7
+65:        Time:        0.001        0.001      190.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.515        0.979
+65: Performance:     1222.906        0.020
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (138 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms)
 65: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -270315,9 +270639,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.111        0.055      199.8
+65:        Time:        0.001        0.001      191.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       26.552        0.904
+65: Performance:     2100.441        0.011
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -270335,9 +270659,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.061        0.031      199.7
+65:        Time:        0.001        0.001      189.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.261        0.950
+65: Performance:     1407.028        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -270355,13 +270679,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.061        0.031      199.7
+65:        Time:        0.001        0.001      190.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.299        0.949
+65: Performance:     1343.283        0.018
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (133 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms)
 65: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -270440,9 +270764,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.114        0.057      199.8
+65:        Time:        0.001        0.001      192.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.823        0.929
+65: Performance:     1990.499        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -270457,13 +270781,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.063        0.032      199.7
+65:        Time:        0.001        0.001      190.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.647        0.974
+65: Performance:     1414.963        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -270478,17 +270799,14 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.064        0.032      199.7
+65:        Time:        0.002        0.001      191.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.364        0.985
+65: Performance:      887.480        0.027
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (137 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms)
 65: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -270569,9 +270887,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.112        0.056      199.8
+65:        Time:        0.001        0.001      191.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       26.254        0.914
+65: Performance:     2102.592        0.011
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -270589,9 +270907,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.062        0.031      199.7
+65:        Time:        0.001        0.001      189.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.988        0.960
+65: Performance:     1429.851        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -270609,13 +270927,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.062        0.031      199.6
+65:        Time:        0.001        0.001      189.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.992        0.960
+65: Performance:     1279.016        0.019
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (137 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms)
 65: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -270684,9 +271002,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.134        0.067      199.9
+65:        Time:        0.002        0.001      195.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.948        1.094
+65: Performance:     1604.321        0.015
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -270702,9 +271020,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.074        0.037      199.8
+65:        Time:        0.002        0.001      190.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.057        1.140
+65: Performance:      944.265        0.025
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -270720,13 +271038,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.072        0.036      199.6
+65:        Time:        0.002        0.001      191.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.627        1.110
+65: Performance:      960.958        0.025
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (158 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms)
 65: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -270797,9 +271115,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.131        0.065      199.9
+65:        Time:        0.002        0.001      194.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.449        1.069
+65: Performance:     1610.613        0.015
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -270817,9 +271135,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.072        0.036      199.8
+65:        Time:        0.002        0.001      194.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.480        1.117
+65: Performance:      992.541        0.024
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -270837,13 +271155,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.070        0.035      199.6
+65:        Time:        0.002        0.001      190.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.172        1.082
+65: Performance:      934.525        0.026
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (156 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (11 ms)
 65: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]:
@@ -270912,9 +271230,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.151        0.076      199.9
+65:        Time:        0.002        0.001      196.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       19.416        1.236
+65: Performance:     1191.604        0.020
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -270930,9 +271248,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.083        0.042      199.8
+65:        Time:        0.002        0.001      194.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.702        1.283
+65: Performance:      870.892        0.028
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -270948,13 +271266,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.081        0.040      199.7
+65:        Time:        0.002        0.001      191.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       19.251        1.247
+65: Performance:      876.274        0.027
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (177 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (11 ms)
 65: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]:
@@ -271025,9 +271343,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.148        0.074      199.9
+65:        Time:        0.002        0.001      194.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       19.842        1.210
+65: Performance:     1395.062        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -271045,9 +271363,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.081        0.041      199.8
+65:        Time:        0.002        0.001      194.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       19.140        1.254
+65: Performance:      905.718        0.026
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -271065,14 +271383,14 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.079        0.040      199.6
+65:        Time:        0.002        0.001      190.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       19.663        1.221
+65: Performance:      891.361        0.027
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (174 ms)
-65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1213 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms)
+65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (89 ms total)
 65: 
 65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -271154,9 +271472,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.115        0.057      199.8
+65:        Time:        0.001        0.001      191.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.599        0.938
+65: Performance:     1907.305        0.013
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -271172,13 +271490,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.064        0.032      199.6
+65:        Time:        0.001        0.001      189.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.400        0.984
+65: Performance:     1350.514        0.018
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -271194,17 +271509,14 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.064        0.032      199.7
+65:        Time:        0.001        0.001      191.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.344        0.986
+65: Performance:     1039.022        0.023
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (141 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms)
 65: [ RUN      ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -271284,9 +271596,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.132        0.066      199.9
+65:        Time:        0.002        0.001      195.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.204        1.081
+65: Performance:     1468.906        0.016
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -271303,9 +271615,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.074        0.037      199.8
+65:        Time:        0.002        0.001      194.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.074        1.139
+65: Performance:      976.787        0.025
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -271322,14 +271634,14 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.071        0.036      199.6
+65:        Time:        0.002        0.001      190.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.809        1.100
+65: Performance:      908.493        0.026
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (155 ms)
-65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (296 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms)
+65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (22 ms total)
 65: 
 65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -271400,9 +271712,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.116        0.058      199.8
+65:        Time:        0.001        0.001      191.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.221        0.952
+65: Performance:     1907.305        0.013
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -271417,13 +271729,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.063        0.032      199.7
+65:        Time:        0.001        0.001      189.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.617        0.975
+65: Performance:     1361.792        0.018
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -271438,17 +271747,14 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.063        0.032      199.7
+65:        Time:        0.001        0.001      190.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.512        0.979
+65: Performance:     1236.819        0.019
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (138 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms)
 65: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -271517,9 +271823,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.118        0.059      199.9
+65:        Time:        0.001        0.001      192.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.888        0.964
+65: Performance:     2031.858        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -271534,13 +271840,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.066        0.033      199.7
+65:        Time:        0.001        0.001      190.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       23.696        1.013
+65: Performance:     1336.677        0.018
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -271555,17 +271858,14 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.066        0.033      199.7
+65:        Time:        0.001        0.001      190.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       23.648        1.015
+65: Performance:     1282.537        0.019
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (141 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms)
 65: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -271644,9 +271944,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.114        0.057      199.8
+65:        Time:        0.001        0.001      191.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.728        0.933
+65: Performance:     1980.262        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -271661,13 +271961,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.063        0.032      199.7
+65:        Time:        0.001        0.001      189.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.558        0.977
+65: Performance:     1389.642        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -271682,17 +271979,17 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
+65: NOTE: 30 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.063        0.032      199.6
+65:        Time:        0.002        0.001      192.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.454        0.981
+65: Performance:      906.473        0.026
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (137 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms)
 65: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -271771,9 +272068,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.118        0.059      199.8
+65:        Time:        0.001        0.001      191.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.882        0.965
+65: Performance:     1949.555        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -271789,9 +272086,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.067        0.033      199.6
+65:        Time:        0.001        0.001      189.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       23.272        1.031
+65: Performance:     1365.212        0.018
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -271807,13 +272104,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.067        0.033      199.6
+65:        Time:        0.001        0.001      190.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       23.299        1.030
+65: Performance:     1227.509        0.020
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (144 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms)
 65: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -271882,9 +272179,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.134        0.067      199.9
+65:        Time:        0.002        0.001      194.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.879        1.097
+65: Performance:     1431.032        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -271900,9 +272197,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.074        0.037      199.8
+65:        Time:        0.002        0.001      194.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.031        1.141
+65: Performance:      911.540        0.026
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -271918,13 +272215,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.072        0.036      199.6
+65:        Time:        0.002        0.001      190.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.695        1.106
+65: Performance:      895.276        0.027
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (159 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms)
 65: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -271993,9 +272290,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.135        0.068      199.9
+65:        Time:        0.002        0.001      195.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.744        1.104
+65: Performance:     1464.367        0.016
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -272011,9 +272308,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.076        0.038      199.8
+65:        Time:        0.002        0.001      194.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       20.464        1.173
+65: Performance:      928.406        0.026
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -272029,13 +272326,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.074        0.037      199.7
+65:        Time:        0.002        0.001      190.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       20.995        1.143
+65: Performance:      882.916        0.027
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (158 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (11 ms)
 65: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 65: [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms)
 65: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7
@@ -272106,9 +272403,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.156        0.078      199.9
+65:        Time:        0.002        0.001      195.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.863        1.272
+65: Performance:     1302.451        0.018
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -272124,9 +272421,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.085        0.043      199.8
+65:        Time:        0.002        0.001      194.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.206        1.318
+65: Performance:      727.686        0.033
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -272142,14 +272439,14 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.083        0.042      199.6
+65:        Time:        0.002        0.001      190.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.680        1.285
+65: Performance:      812.529        0.030
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (180 ms)
-65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1059 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms)
+65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (79 ms total)
 65: 
 65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -272220,9 +272517,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.257        0.129      199.9
+65:        Time:        0.003        0.001      195.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       11.406        2.104
+65: Performance:     1004.991        0.024
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -272238,9 +272535,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.140        0.070      199.9
+65:        Time:        0.002        0.001      194.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       11.073        2.167
+65: Performance:      729.314        0.033
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -272256,14 +272553,14 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.138        0.069      199.8
+65:        Time:        0.002        0.001      190.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       11.280        2.128
+65: Performance:      667.654        0.036
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (283 ms)
-65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (283 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms)
+65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (13 ms total)
 65: 
 65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -272363,9 +272660,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.134        0.067      199.8
+65:        Time:        0.002        0.001      191.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.954        1.093
+65: Performance:     1774.876        0.014
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -272382,9 +272679,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.074        0.037      199.6
+65:        Time:        0.001        0.001      189.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       20.960        1.145
+65: Performance:     1168.993        0.021
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -272401,13 +272698,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.074        0.037      199.6
+65:        Time:        0.001        0.001      190.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       20.897        1.148
+65: Performance:     1042.343        0.023
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (164 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms)
 65: [ RUN      ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -272505,9 +272802,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.168        0.084      199.9
+65:        Time:        0.002        0.001      194.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       17.479        1.373
+65: Performance:     1286.674        0.019
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -272524,9 +272821,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.093        0.046      199.8
+65:        Time:        0.002        0.001      193.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.729        1.435
+65: Performance:      832.650        0.029
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -272543,18 +272840,18 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.089        0.045      199.7
+65:        Time:        0.002        0.001      191.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       17.408        1.379
+65: Performance:      825.067        0.029
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (197 ms)
-65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (362 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (13 ms)
+65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (26 ms total)
 65: 
 65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0
-65: Setting the AWH bias MC random seed to -1485201433
+65: Setting the AWH bias MC random seed to -1090523426
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]:
 65:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -272585,7 +272882,7 @@
 65:        3         1         0     158.667 deg          0.000 deg
 65: 
 65: There were 3 NOTEs
-65: Setting the AWH bias MC random seed to 2113925519
+65: Setting the AWH bias MC random seed to 2145386487
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]:
 65:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -272665,9 +272962,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.171        0.086      199.8
+65:        Time:        0.004        0.002      193.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       17.125        1.401
+65: Performance:      684.206        0.035
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -272683,9 +272980,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.093        0.046      199.6
+65:        Time:        0.002        0.001      190.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.744        1.433
+65: Performance:      605.213        0.040
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -272701,15 +272998,15 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.093        0.047      199.6
+65:        Time:        0.003        0.001      190.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.708        1.436
+65: Performance:      532.141        0.045
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (230 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (34 ms)
 65: [ RUN      ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1
-65: Setting the AWH bias MC random seed to 2147342781
+65: Setting the AWH bias MC random seed to -1728053249
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
 65:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -272740,7 +273037,7 @@
 65:        3         1         0     158.667 deg          0.000 deg
 65: 
 65: There were 3 NOTEs
-65: Setting the AWH bias MC random seed to -71454793
+65: Setting the AWH bias MC random seed to -574631985
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
 65:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -272820,9 +273117,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.209        0.105      199.8
+65:        Time:        0.004        0.002      193.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       14.048        1.708
+65: Performance:      636.754        0.038
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -272838,9 +273135,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.113        0.057      199.7
+65:        Time:        0.003        0.001      191.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.742        1.747
+65: Performance:      543.401        0.044
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -272856,14 +273153,14 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.109        0.055      199.7
+65:        Time:        0.003        0.001      190.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       14.251        1.684
+65: Performance:      525.200        0.046
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (265 ms)
-65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (495 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (34 ms)
+65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (69 ms total)
 65: 
 65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -272956,9 +273253,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.240        0.120      199.9
+65:        Time:        0.007        0.003      197.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       12.258        1.958
+65: Performance:      432.626        0.055
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -272973,10 +273270,13 @@
 65: 
 65: Writing final coordinates.
 65: 
+65: NOTE: 14 % of the run time was spent in pair search,
+65:       you might want to increase nstlist (this has no effect on accuracy)
+65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.132        0.066      199.9
+65:        Time:        0.049        0.025      199.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       11.748        2.043
+65: Performance:       31.647        0.758
 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -272992,14 +273292,14 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.126        0.063      199.7
+65:        Time:        0.006        0.003      192.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       12.335        1.946
+65: Performance:      255.343        0.094
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (294 ms)
-65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (294 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (65 ms)
+65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (65 ms total)
 65: 
 65: [----------] 3 tests from Checking/InitialConstraintsTest
 65: [ RUN      ] Checking/InitialConstraintsTest.Works/0
@@ -273030,7 +273330,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc-and-methanol'
 65: 1 steps,      0.0 ps.
-65: Setting the LD random seed to 1734344699
+65: Setting the LD random seed to 1994259447
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -273054,15 +273354,12 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 12 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.028        0.014      199.0
+65:        Time:        0.001        0.001      185.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       12.466        1.925
+65: Performance:      323.850        0.074
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/0 (25 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/0 (5 ms)
 65: [ RUN      ] Checking/InitialConstraintsTest.Works/1
 65: Number of degrees of freedom in T-Coupling group rest is 11.00
 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -273091,7 +273388,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc-and-methanol'
 65: 1 steps,      0.0 ps.
-65: Setting the LD random seed to 1869781837
+65: Setting the LD random seed to -269773957
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -273116,11 +273413,11 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.039        0.020      199.6
+65:        Time:        0.002        0.001      192.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:        8.805        2.726
+65: Performance:      221.508        0.108
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/1 (29 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/1 (5 ms)
 65: [ RUN      ] Checking/InitialConstraintsTest.Works/2
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]:
@@ -273155,7 +273452,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc-and-methanol'
 65: 1 steps,      0.0 ps.
-65: Setting the LD random seed to 2042593151
+65: Setting the LD random seed to -474022321
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -273180,17 +273477,17 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.039        0.019      199.3
+65:        Time:        0.001        0.001      185.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:        8.896        2.698
+65: Performance:      337.576        0.071
 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/2 (31 ms)
-65: [----------] 3 tests from Checking/InitialConstraintsTest (86 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/2 (4 ms)
+65: [----------] 3 tests from Checking/InitialConstraintsTest (16 ms total)
 65: 
 65: [----------] Global test environment tear-down
-65: [==========] 76 tests from 13 test suites ran. (13712 ms total)
+65: [==========] 76 tests from 13 test suites ran. (1444 ms total)
 65: [  PASSED  ] 76 tests.
-65/91 Test #65: MdrunIOTests .................................   Passed   13.84 sec
+65/91 Test #65: MdrunIOTests .................................   Passed    1.52 sec
 test 66
       Start 66: MdrunTestsOneRank
 
@@ -273201,7 +273498,7 @@
 66: [----------] Global test environment set-up.
 66: [----------] 1 test from CompelTest
 66: [ RUN      ] CompelTest.SwapCanRun
-66: Setting the LD random seed to -134381569
+66: Setting the LD random seed to -1108344913
 66: 
 66: Generated 330891 of the 330891 non-bonded parameter combinations
 66: Generating 1-4 interactions: fudge = 0.5
@@ -273240,12 +273537,6 @@
 66: 
 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K
 66: 
-66: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
-66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]:
 66:   Removing center of mass motion in the presence of position restraints
 66:   might cause artifacts. When you are using position restraints to
@@ -273258,9 +273549,15 @@
 66: 
 66: 
 66: 
-66: This run will generate roughly 1 Mb of data
-66: 
 66: There were 2 NOTEs
+66: 
+66: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
+66: This run will generate roughly 1 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Update groups can not be used for this system because there are three or more consecutively coupled constraints
 66: 
@@ -273283,13 +273580,13 @@
 66: 
 66: Writing final coordinates.
 66: 
-66: NOTE: 33 % of the run time was spent in pair search,
+66: NOTE: 40 % of the run time was spent in pair search,
 66:       you might want to increase nstlist (this has no effect on accuracy)
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.313        0.157      199.9
+66:        Time:        0.267        0.133      199.9
 66:                  (ns/day)    (hour/ns)
-66: Performance:        8.268        2.903
+66: Performance:        9.711        2.472
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps
 66: 
@@ -273314,15 +273611,15 @@
 66: 
 66: Writing final coordinates.
 66: 
-66: NOTE: 20 % of the run time was spent in pair search,
+66: NOTE: 30 % of the run time was spent in pair search,
 66:       you might want to increase nstlist (this has no effect on accuracy)
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.248        0.124      199.9
+66:        Time:        0.196        0.098      199.8
 66:                  (ns/day)    (hour/ns)
-66: Performance:       10.440        2.299
-66: [       OK ] CompelTest.SwapCanRun (581 ms)
-66: [----------] 1 test from CompelTest (581 ms total)
+66: Performance:       13.199        1.818
+66: [       OK ] CompelTest.SwapCanRun (487 ms)
+66: [----------] 1 test from CompelTest (487 ms total)
 66: 
 66: [----------] 6 tests from BondedInteractionsTest
 66: [ RUN      ] BondedInteractionsTest.NormalBondWorks
@@ -273331,12 +273628,14 @@
 66:   For a correct single-point energy evaluation with nsteps = 0, use
 66:   continuation = yes to avoid constraining the input coordinates.
 66: 
-66: Setting the LD random seed to -11182097
+66: Setting the LD random seed to -591881
 66: 
 66: Generated 3 of the 3 non-bonded parameter combinations
 66: 
 66: Excluding 3 bonded neighbours molecule type 'butane'
 66: 
+66: This run will generate roughly 0 Mb of data
+66: 
 66: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]:
 66:   In moleculetype 'butane' 2 atoms are not bound by a potential or
 66:   constraint to any other atom in the same moleculetype. Although
@@ -273353,8 +273652,6 @@
 66:   buffer of 10%. Check your energy drift!
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 3 NOTEs
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
@@ -273371,21 +273668,18 @@
 66: Reading frames from gro file 'A single butane', 4 atoms.
 66: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 66: 
-66: NOTE: 36 % of the run time was spent in pair search,
-66:       you might want to increase nstlist (this has no effect on accuracy)
-66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.009        0.005      199.0
+66:        Time:        0.001        0.000      193.7
 66:                  (ns/day)    (hour/ns)
-66: Performance:       18.704        1.283
-66: [       OK ] BondedInteractionsTest.NormalBondWorks (12 ms)
+66: Performance:      189.236        0.127
+66: [       OK ] BondedInteractionsTest.NormalBondWorks (4 ms)
 66: [ RUN      ] BondedInteractionsTest.TabulatedBondWorks
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]:
 66:   For a correct single-point energy evaluation with nsteps = 0, use
 66:   continuation = yes to avoid constraining the input coordinates.
 66: 
-66: Setting the LD random seed to 670815946
+66: Setting the LD random seed to -263590
 66: 
 66: Generated 3 of the 3 non-bonded parameter combinations
 66: 
@@ -273407,9 +273701,9 @@
 66:   buffer of 10%. Check your energy drift!
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 3 NOTEs
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -273425,21 +273719,21 @@
 66: Reading frames from gro file 'A single butane', 4 atoms.
 66: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 66: 
-66: NOTE: 38 % of the run time was spent in pair search,
+66: NOTE: 14 % of the run time was spent in pair search,
 66:       you might want to increase nstlist (this has no effect on accuracy)
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.009        0.004      199.0
+66:        Time:        0.000        0.000      187.9
 66:                  (ns/day)    (hour/ns)
-66: Performance:       19.400        1.237
-66: [       OK ] BondedInteractionsTest.TabulatedBondWorks (13 ms)
+66: Performance:      412.273        0.058
+66: [       OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms)
 66: [ RUN      ] BondedInteractionsTest.NormalAngleWorks
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]:
 66:   For a correct single-point energy evaluation with nsteps = 0, use
 66:   continuation = yes to avoid constraining the input coordinates.
 66: 
-66: Setting the LD random seed to 2142171059
+66: Setting the LD random seed to -311617
 66: 
 66: Generated 3 of the 3 non-bonded parameter combinations
 66: 
@@ -273461,9 +273755,9 @@
 66:   buffer of 10%. Check your energy drift!
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 3 NOTEs
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -273479,21 +273773,21 @@
 66: Reading frames from gro file 'A single butane', 4 atoms.
 66: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 66: 
-66: NOTE: 37 % of the run time was spent in pair search,
+66: NOTE: 15 % of the run time was spent in pair search,
 66:       you might want to increase nstlist (this has no effect on accuracy)
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.009        0.005      199.0
+66:        Time:        0.000        0.000      187.3
 66:                  (ns/day)    (hour/ns)
-66: Performance:       18.768        1.279
-66: [       OK ] BondedInteractionsTest.NormalAngleWorks (12 ms)
+66: Performance:      468.201        0.051
+66: [       OK ] BondedInteractionsTest.NormalAngleWorks (3 ms)
 66: [ RUN      ] BondedInteractionsTest.TabulatedAngleWorks
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]:
 66:   For a correct single-point energy evaluation with nsteps = 0, use
 66:   continuation = yes to avoid constraining the input coordinates.
 66: 
-66: Setting the LD random seed to -6366242
+66: Setting the LD random seed to -168085573
 66: 
 66: Generated 3 of the 3 non-bonded parameter combinations
 66: 
@@ -273515,9 +273809,9 @@
 66:   buffer of 10%. Check your energy drift!
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 3 NOTEs
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -273533,21 +273827,21 @@
 66: Reading frames from gro file 'A single butane', 4 atoms.
 66: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 66: 
-66: NOTE: 36 % of the run time was spent in pair search,
+66: NOTE: 18 % of the run time was spent in pair search,
 66:       you might want to increase nstlist (this has no effect on accuracy)
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.009        0.005      199.0
+66:        Time:        0.000        0.000      188.4
 66:                  (ns/day)    (hour/ns)
-66: Performance:       18.746        1.280
-66: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (13 ms)
+66: Performance:      457.560        0.052
+66: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms)
 66: [ RUN      ] BondedInteractionsTest.NormalDihedralWorks
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]:
 66:   For a correct single-point energy evaluation with nsteps = 0, use
 66:   continuation = yes to avoid constraining the input coordinates.
 66: 
-66: Setting the LD random seed to -1263105
+66: Setting the LD random seed to -364913939
 66: 
 66: Generated 3 of the 3 non-bonded parameter combinations
 66: 
@@ -273569,9 +273863,9 @@
 66:   buffer of 10%. Check your energy drift!
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 3 NOTEs
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -273587,21 +273881,21 @@
 66: Reading frames from gro file 'A single butane', 4 atoms.
 66: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 66: 
-66: NOTE: 37 % of the run time was spent in pair search,
+66: NOTE: 17 % of the run time was spent in pair search,
 66:       you might want to increase nstlist (this has no effect on accuracy)
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.009        0.005      198.9
+66:        Time:        0.000        0.000      186.0
 66:                  (ns/day)    (hour/ns)
-66: Performance:       18.825        1.275
-66: [       OK ] BondedInteractionsTest.NormalDihedralWorks (12 ms)
+66: Performance:      487.736        0.049
+66: [       OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms)
 66: [ RUN      ] BondedInteractionsTest.TabulatedDihedralWorks
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]:
 66:   For a correct single-point energy evaluation with nsteps = 0, use
 66:   continuation = yes to avoid constraining the input coordinates.
 66: 
-66: Setting the LD random seed to -58769985
+66: Setting the LD random seed to 2136931451
 66: 
 66: Generated 3 of the 3 non-bonded parameter combinations
 66: 
@@ -273623,9 +273917,9 @@
 66:   buffer of 10%. Check your energy drift!
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 3 NOTEs
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -273641,15 +273935,15 @@
 66: Reading frames from gro file 'A single butane', 4 atoms.
 66: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 66: 
-66: NOTE: 35 % of the run time was spent in pair search,
+66: NOTE: 17 % of the run time was spent in pair search,
 66:       you might want to increase nstlist (this has no effect on accuracy)
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.009        0.005      198.9
+66:        Time:        0.000        0.000      186.4
 66:                  (ns/day)    (hour/ns)
-66: Performance:       19.059        1.259
-66: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (13 ms)
-66: [----------] 6 tests from BondedInteractionsTest (81 ms total)
+66: Performance:      494.390        0.049
+66: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms)
+66: [----------] 6 tests from BondedInteractionsTest (24 ms total)
 66: 
 66: [----------] 2 tests from BoxDeformationTest
 66: [ RUN      ] BoxDeformationTest.flowDoesNotAffectEkin
@@ -273667,26 +273961,26 @@
 66:   For a correct single-point energy evaluation with nsteps = 0, use
 66:   continuation = yes to avoid constraining the input coordinates.
 66: 
-66: Number of degrees of freedom in T-Coupling group rest is 33.00
-66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
-66: 
-66: There were 3 NOTEs
-66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-66: Can not increase nstlist because an NVE ensemble is used
-66: Using 1 MPI process
-66: Using 2 OpenMP threads 
-66: 
-66: Setting the LD random seed to -84452018
+66: Setting the LD random seed to -1076627227
 66: 
 66: Generated 1 of the 1 non-bonded parameter combinations
 66: 
 66: Excluding 1 bonded neighbours molecule type 'Argon'
 66: 
-66: Setting gen_seed to 1459615214
+66: Setting gen_seed to 1031766013
 66: 
 66: Velocities were taken from a Maxwell distribution at 0 K
+66: Number of degrees of freedom in T-Coupling group rest is 33.00
+66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
+66: 
+66: There were 3 NOTEs
 66: 
 66: This run will generate roughly 0 Mb of data
+66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+66: Can not increase nstlist because an NVE ensemble is used
+66: Using 1 MPI process
+66: Using 2 OpenMP threads 
+66: 
 66: 
 66: NOTE: The number of threads is not equal to the number of (logical) cpus
 66:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -273695,15 +273989,17 @@
 66: starting mdrun 'Argon'
 66: 0 steps,      0.0 ps.
 66: 
-66: NOTE: 27 % of the run time was spent in pair search,
+66: NOTE: 21 % of the run time was spent in pair search,
 66:       you might want to increase nstlist (this has no effect on accuracy)
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.012        0.006      198.6
+66:        Time:        0.000        0.000      160.0
 66:                  (ns/day)    (hour/ns)
-66: Performance:       27.497        0.873
+66: Performance:     1132.462        0.021
 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file
-66: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         
+66: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (7 ms)
+66: [ RUN      ] BoxDeformationTest.EnergiesWithinTolerances
+66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]:
 66:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 66:   < 0
@@ -273712,9 +274008,7 @@
 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (10)
 66: 
-66: [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (18 ms)
-66: [ RUN      ] BoxDeformationTest.EnergiesWithinTolerances
-66: Setting the LD random seed to -1077945377
+66: Setting the LD random seed to 1073740271
 66: 
 66: Generated 330891 of the 330891 non-bonded parameter combinations
 66: Generating 1-4 interactions: fudge = 0.5
@@ -273749,13 +274043,17 @@
 66: 
 66: Writing final coordinates.
 66: 
+66: NOTE: 2 % of the run time was spent in domain decomposition,
+66:       11 % of the run time was spent in pair search,
+66:       you might want to increase nstlist (this has no effect on accuracy)
+66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.356        0.178      199.9
+66:        Time:        0.074        0.037      199.7
 66:                  (ns/day)    (hour/ns)
-66: Performance:       20.354        1.179
+66: Performance:       97.341        0.247
 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file
-66: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (1504 ms)
-66: [----------] 2 tests from BoxDeformationTest (1522 ms total)
+66: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (1303 ms)
+66: [----------] 2 tests from BoxDeformationTest (1310 ms total)
 66: 
 66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest
 66: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0
@@ -273764,8 +274062,8 @@
 66:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 66:   < 0
 66: 
+66: Setting the LD random seed to 2074850031
 66: Generating 1-4 interactions: fudge = 0.5
-66: Setting the LD random seed to -542163143
 66: 
 66: Generated 2211 of the 2211 non-bonded parameter combinations
 66: 
@@ -273783,14 +274081,14 @@
 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 66: 
 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
-66:  below 0.5
+66:   The optimal PME mesh load for parallel simulations is below 0.5
 66:   and for highly parallel simulations between 0.25 and 0.33,
 66:   for higher performance, increase the cut-off and the PME grid spacing.
 66: 
 66: 
 66: 
 66: There were 3 NOTEs
-66:   The optimal PME mesh load for parallel simulations is
+66: 
 66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
 66: Calculating fourier grid dimensions for X Y Z
 66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
@@ -273814,18 +274112,18 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.135        0.068      199.8
+66:        Time:        0.004        0.002      196.0
 66:                  (ns/day)    (hour/ns)
-66: Performance:        6.384        3.760
+66: Performance:      197.465        0.122
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 66:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 66:   < 0
 66: 
-66: Setting the LD random seed to -570458695
+66: Setting the LD random seed to -285221898
+66: Generating 1-4 interactions: fudge = 0.5
 66: 
 66: Generated 2211 of the 2211 non-bonded parameter combinations
-66: Generating 1-4 interactions: fudge = 0.5
 66: 
 66: Generated 2211 of the 2211 1-4 parameter combinations
 66: 
@@ -273840,12 +274138,6 @@
 66: Number of degrees of freedom in T-Coupling group rest is 54.00
 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 66: 
-66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
-66: Calculating fourier grid dimensions for X Y Z
-66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
-66: 
-66: Estimate for the relative computational load of the PME mesh part: 0.95
-66: 
 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 66:   The optimal PME mesh load for parallel simulations is below 0.5
 66:   and for highly parallel simulations between 0.25 and 0.33,
@@ -273853,9 +274145,15 @@
 66: 
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 3 NOTEs
+66: 
+66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
+66: Calculating fourier grid dimensions for X Y Z
+66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
+66: 
+66: Estimate for the relative computational load of the PME mesh part: 0.95
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -273872,9 +274170,9 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.128        0.064      199.8
+66:        Time:        0.004        0.002      195.5
 66:                  (ns/day)    (hour/ns)
-66: Performance:        6.766        3.547
+66: Performance:      210.177        0.114
 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
 66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         trr version: GMX_trn_file (single precision)
@@ -273882,17 +274180,17 @@
 66: 
 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (36520 ms)
+66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23787 ms)
 66: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 66:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 66:   < 0
 66: 
-66: Setting the LD random seed to -1095242625
+66: Setting the LD random seed to 372240857
+66: Generating 1-4 interactions: fudge = 0.5
 66: 
 66: Generated 2211 of the 2211 non-bonded parameter combinations
-66: Generating 1-4 interactions: fudge = 0.5
 66: 
 66: Generated 2211 of the 2211 1-4 parameter combinations
 66: 
@@ -273907,12 +274205,6 @@
 66: Number of degrees of freedom in T-Coupling group rest is 54.00
 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 66: 
-66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
-66: Calculating fourier grid dimensions for X Y Z
-66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
-66: 
-66: Estimate for the relative computational load of the PME mesh part: 0.95
-66: 
 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 66:   The optimal PME mesh load for parallel simulations is below 0.5
 66:   and for highly parallel simulations between 0.25 and 0.33,
@@ -273920,9 +274212,15 @@
 66: 
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 3 NOTEs
+66: 
+66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
+66: Calculating fourier grid dimensions for X Y Z
+66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
+66: 
+66: Estimate for the relative computational load of the PME mesh part: 0.95
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -273938,38 +274236,18 @@
 66: 
 66: Writing final coordinates.
 66: 
-66: NOTE: 10 % of the run time was spent in domain decomposition,
-66:       1 % of the run time was spent in pair search,
-66:       you might want to increase nstlist (this has no effect on accuracy)
-66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.144        0.072      199.8
+66:        Time:        0.005        0.003      196.6
 66:                  (ns/day)    (hour/ns)
-66: Performance:        5.992        4.005
+66: Performance:      167.897        0.143
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 66:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 66:   < 0
 66: 
-66: Setting the LD random seed to 1833410414
+66: Setting the LD random seed to -147104011
 66: Generating 1-4 interactions: fudge = 0.5
 66: 
-66: NOTE 2 [file ala.top, line 256]:
-66:   For energy conservation with LINCS, lincs_iter should be 2 or larger.
-66: 
-66: 
-66: Number of degrees of freedom in T-Coupling group rest is 54.00
-66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
-66: 
-66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
-66:   The optimal PME mesh load for parallel simulations is below 0.5
-66:   and for highly parallel simulations between 0.25 and 0.33,
-66:   for higher performance, increase the cut-off and the PME grid spacing.
-66: 
-66: 
-66: 
-66: There were 3 NOTEs
-66: 
 66: Generated 2211 of the 2211 non-bonded parameter combinations
 66: 
 66: Generated 2211 of the 2211 1-4 parameter combinations
@@ -273978,6 +274256,15 @@
 66: 
 66: turning H bonds into constraints...
 66: 
+66: NOTE 2 [file ala.top, line 256]:
+66:   For energy conservation with LINCS, lincs_iter should be 2 or larger.
+66: 
+66: 
+66: Number of degrees of freedom in T-Coupling group rest is 54.00
+66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
+66: 
+66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
+66:   The optimal PME mesh load for parallel simulations is
 66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
 66: Calculating fourier grid dimensions for X Y Z
 66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
@@ -273985,6 +274272,13 @@
 66: Estimate for the relative computational load of the PME mesh part: 0.95
 66: 
 66: This run will generate roughly 0 Mb of data
+66:  below 0.5
+66:   and for highly parallel simulations between 0.25 and 0.33,
+66:   for higher performance, increase the cut-off and the PME grid spacing.
+66: 
+66: 
+66: 
+66: There were 3 NOTEs
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces.
 66: Can not increase nstlist because an NVE ensemble is used
@@ -274003,17 +274297,17 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.125        0.062      199.8
+66:        Time:        0.004        0.002      195.1
 66:                  (ns/day)    (hour/ns)
-66: Performance:        6.924        3.466
+66: Performance:      221.238        0.108
 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
 66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 66: 
 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
-66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (218 ms)
-66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (36738 ms total)
+66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (28 ms)
+66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23816 ms total)
 66: 
 66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest
 66: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0
@@ -274022,7 +274316,8 @@
 66:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 66:   < 0
 66: 
-66: Setting the LD random seed to -26935507
+66: Generating 1-4 interactions: fudge = 0.5
+66: Setting the LD random seed to -144715814
 66: 
 66: Generated 3 of the 3 non-bonded parameter combinations
 66: 
@@ -274031,7 +274326,6 @@
 66: Excluding 2 bonded neighbours molecule type 'SOL'
 66: 
 66: turning H bonds into constraints...
-66: Generating 1-4 interactions: fudge = 0.5
 66: Pull group 1 'FirstWaterMolecule' has 3 atoms
 66: Pull group 2 'SecondWaterMolecule' has 3 atoms
 66: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -274059,23 +274353,16 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.060        0.030      199.5
+66:        Time:        0.001        0.001      187.8
 66:                  (ns/day)    (hour/ns)
-66: Performance:       14.290        1.680
+66: Performance:      684.784        0.035
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 66:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 66:   < 0
 66: 
+66: Setting the LD random seed to -270573773
 66: Generating 1-4 interactions: fudge = 0.5
-66: Pull group 1 'FirstWaterMolecule' has 3 atoms
-66: Pull group 2 'SecondWaterMolecule' has 3 atoms
-66: Number of degrees of freedom in T-Coupling group rest is 9.00
-66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
-66: Pull group  natoms  pbc atom  distance at start  reference at t=0
-66:        1         3         2
-66:        2         3         5       1.112 nm          1.000 nm
-66: Setting the LD random seed to -1779056705
 66: 
 66: Generated 3 of the 3 non-bonded parameter combinations
 66: 
@@ -274084,10 +274371,17 @@
 66: Excluding 2 bonded neighbours molecule type 'SOL'
 66: 
 66: turning H bonds into constraints...
-66: 
-66: This run will generate roughly 0 Mb of data
+66: Pull group 1 'FirstWaterMolecule' has 3 atoms
+66: Pull group 2 'SecondWaterMolecule' has 3 atoms
+66: Number of degrees of freedom in T-Coupling group rest is 9.00
+66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
+66: Pull group  natoms  pbc atom  distance at start  reference at t=0
+66:        1         3         2
+66:        2         3         5       1.112 nm          1.000 nm
 66: 
 66: There was 1 NOTE
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces.
 66: Can not increase nstlist because an NVE ensemble is used
@@ -274106,17 +274400,17 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.064        0.032      199.6
+66:        Time:        0.001        0.001      188.5
 66:                  (ns/day)    (hour/ns)
-66: Performance:       13.506        1.777
+66: Performance:      652.951        0.037
 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
 66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 66: 
 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (95 ms)
-66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (95 ms total)
+66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (10 ms)
+66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (10 ms total)
 66: 
 66: [----------] 12 tests from FreezeWorks/FreezeGroupTest
 66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/0
@@ -274130,8 +274424,14 @@
 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
-66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: Generating 1-4 interactions: fudge = 0.5
+66: Generated 2145 of the 2145 non-bonded parameter combinations
+66: 
+66: Generated 2145 of the 2145 1-4 parameter combinations
+66: 
+66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
+66: 
+66: turning H bonds into constraints...
 66: 
 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]:
 66:   There are 5 atoms that are fully frozen and part of COMM removal
@@ -274152,6 +274452,8 @@
 66:   determining the Verlet buffer size
 66: 
 66: 
+66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
+66: 
 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
@@ -274161,19 +274463,6 @@
 66: There were 5 NOTEs
 66: 
 66: There was 1 WARNING
-66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-66: Can not increase nstlist because an NVE ensemble is used
-66: Using 1 MPI process
-66: Using 2 OpenMP threads 
-66: 
-66: 
-66: Generated 2145 of the 2145 1-4 parameter combinations
-66: 
-66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
-66: 
-66: turning H bonds into constraints...
-66: 
-66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
 66: 
 66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
 66: 
@@ -274182,6 +274471,11 @@
 66: Note that mdrun will redetermine rlist based on the actual pair-list setup
 66: 
 66: This run will generate roughly 0 Mb of data
+66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+66: Can not increase nstlist because an NVE ensemble is used
+66: Using 1 MPI process
+66: Using 2 OpenMP threads 
+66: 
 66: 
 66: NOTE: The number of threads is not equal to the number of (logical) cpus
 66:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -274193,11 +274487,13 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.138        0.069      199.8
+66:        Time:        0.002        0.001      191.3
 66:                  (ns/day)    (hour/ns)
-66: Performance:       11.271        2.129
+66: Performance:      899.473        0.027
 66: 
 66: 
+66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (9 ms)
+66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/1
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
 66:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -274209,8 +274505,6 @@
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
 66: Generating 1-4 interactions: fudge = 0.5
-66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (93 ms)
-66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/1
 66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
 66: Generated 2145 of the 2145 1-4 parameter combinations
@@ -274237,6 +274531,8 @@
 66:   determining the Verlet buffer size
 66: 
 66: 
+66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
+66: 
 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
@@ -274246,13 +274542,6 @@
 66: There were 5 NOTEs
 66: 
 66: There was 1 WARNING
-66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-66: Can not increase nstlist because an NVE ensemble is used
-66: Using 1 MPI process
-66: Using 2 OpenMP threads 
-66: 
-66: 
-66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
 66: 
 66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
 66: 
@@ -274261,6 +274550,11 @@
 66: Note that mdrun will redetermine rlist based on the actual pair-list setup
 66: 
 66: This run will generate roughly 0 Mb of data
+66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+66: Can not increase nstlist because an NVE ensemble is used
+66: Using 1 MPI process
+66: Using 2 OpenMP threads 
+66: 
 66: 
 66: NOTE: The number of threads is not equal to the number of (logical) cpus
 66:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -274272,11 +274566,13 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.138        0.069      199.8
+66:        Time:        0.002        0.001      190.8
 66:                  (ns/day)    (hour/ns)
-66: Performance:       11.217        2.140
+66: Performance:      872.990        0.027
 66: 
 66: 
+66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (9 ms)
+66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/2
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
 66:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -274288,8 +274584,6 @@
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
 66: Generating 1-4 interactions: fudge = 0.5
-66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (96 ms)
-66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/2
 66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
 66: Generated 2145 of the 2145 1-4 parameter combinations
@@ -274319,23 +274613,23 @@
 66: 
 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
 66: 
-66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
-66: 
 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
 66: 
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 5 NOTEs
 66: 
 66: There was 1 WARNING
+66: 
+66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -274351,16 +274645,13 @@
 66: 
 66: Writing final coordinates.
 66: 
-66: NOTE: 13 % of the run time was spent in pair search,
-66:       you might want to increase nstlist (this has no effect on accuracy)
-66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.124        0.062      199.8
+66:        Time:        0.002        0.001      191.1
 66:                  (ns/day)    (hour/ns)
-66: Performance:       12.498        1.920
+66: Performance:      909.760        0.026
 66: 
 66: 
-66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (95 ms)
+66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (9 ms)
 66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/3
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]:
@@ -274372,8 +274663,8 @@
 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
-66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: Generating 1-4 interactions: fudge = 0.5
+66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
 66: Generated 2145 of the 2145 1-4 parameter combinations
 66: 
@@ -274402,23 +274693,23 @@
 66: 
 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
 66: 
-66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
-66: 
 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
 66: 
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 5 NOTEs
 66: 
 66: There was 1 WARNING
+66: 
+66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -274434,15 +274725,14 @@
 66: 
 66: Writing final coordinates.
 66: 
-66: NOTE: 10 % of the run time was spent in pair search,
-66:       you might want to increase nstlist (this has no effect on accuracy)
-66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.141        0.071      199.8
+66:        Time:        0.002        0.001      191.4
 66:                  (ns/day)    (hour/ns)
-66: Performance:       11.018        2.178
+66: Performance:      847.581        0.028
 66: 
 66: 
+66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (9 ms)
+66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/4
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
 66:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -274453,9 +274743,14 @@
 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
-66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (101 ms)
-66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/4
 66: Generating 1-4 interactions: fudge = 0.5
+66: Generated 2145 of the 2145 non-bonded parameter combinations
+66: 
+66: Generated 2145 of the 2145 1-4 parameter combinations
+66: 
+66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
+66: 
+66: turning H bonds into constraints...
 66: 
 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
 66:   There are 5 atoms that are fully frozen and part of COMM removal
@@ -274475,6 +274770,16 @@
 66:   determining the Verlet buffer size
 66: 
 66: 
+66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
+66: 
+66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
+66: This run will generate roughly 0 Mb of data
+66: 
 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
@@ -274489,23 +274794,6 @@
 66: Using 1 MPI process
 66: Using 2 OpenMP threads 
 66: 
-66: Generated 2145 of the 2145 non-bonded parameter combinations
-66: 
-66: Generated 2145 of the 2145 1-4 parameter combinations
-66: 
-66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
-66: 
-66: turning H bonds into constraints...
-66: 
-66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
-66: 
-66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
-66: 
-66: This run will generate roughly 0 Mb of data
 66: 
 66: NOTE: The number of threads is not equal to the number of (logical) cpus
 66:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -274517,11 +274805,17 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.118        0.059      199.8
+66:        Time:        0.002        0.001      190.9
 66:                  (ns/day)    (hour/ns)
-66: Performance:       13.173        1.822
+66: Performance:      812.934        0.030
 66: 
 66: 
+66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (9 ms)
+66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
+66: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped
+66: Parrinello-Rahman is not implemented in md-vv.
+66: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms)
+66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/6
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]:
 66:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -274533,12 +274827,6 @@
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
 66: Generating 1-4 interactions: fudge = 0.5
-66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (77 ms)
-66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
-66: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped
-66: Parrinello-Rahman is not implemented in md-vv.
-66: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms)
-66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/6
 66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
 66: Generated 2145 of the 2145 1-4 parameter combinations
@@ -274562,23 +274850,23 @@
 66: 
 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 66: 
-66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
-66: 
 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
 66: 
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 4 NOTEs
 66: 
 66: There was 1 WARNING
+66: 
+66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856
 66: 
@@ -274596,12 +274884,12 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.108        0.054      199.8
+66:        Time:        0.002        0.001      192.0
 66:                  (ns/day)    (hour/ns)
-66: Performance:       14.387        1.668
+66: Performance:      812.934        0.030
 66: 
 66: 
-66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (75 ms)
+66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (12 ms)
 66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/7
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
@@ -274613,8 +274901,8 @@
 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
-66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: Generating 1-4 interactions: fudge = 0.5
+66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
 66: Generated 2145 of the 2145 1-4 parameter combinations
 66: 
@@ -274637,23 +274925,23 @@
 66: 
 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 66: 
-66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
-66: 
 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
 66: 
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 4 NOTEs
 66: 
 66: There was 1 WARNING
+66: 
+66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856
 66: 
@@ -274671,11 +274959,13 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.111        0.055      199.8
+66:        Time:        0.002        0.001      191.4
 66:                  (ns/day)    (hour/ns)
-66: Performance:       14.021        1.712
+66: Performance:      802.532        0.030
 66: 
 66: 
+66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (12 ms)
+66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/8
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
 66:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -274686,10 +274976,8 @@
 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
-66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (79 ms)
-66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/8
-66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: Generating 1-4 interactions: fudge = 0.5
+66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
 66: Generated 2145 of the 2145 1-4 parameter combinations
 66: 
@@ -274712,23 +275000,23 @@
 66: 
 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 66: 
-66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
-66: 
 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
 66: 
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 4 NOTEs
 66: 
 66: There was 1 WARNING
+66: 
+66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856
 66: 
@@ -274746,11 +275034,13 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.108        0.054      199.8
+66:        Time:        0.002        0.001      168.1
 66:                  (ns/day)    (hour/ns)
-66: Performance:       14.378        1.669
+66: Performance:      733.744        0.033
 66: 
 66: 
+66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (12 ms)
+66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/9
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
 66:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -274761,8 +275051,7 @@
 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
-66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (76 ms)
-66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/9
+66: Generating 1-4 interactions: fudge = 0.5
 66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
 66: Generated 2145 of the 2145 1-4 parameter combinations
@@ -274771,17 +275060,6 @@
 66: 
 66: turning H bonds into constraints...
 66: 
-66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-66: 
-66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
-66: 
-66: This run will generate roughly 0 Mb of data
-66: Generating 1-4 interactions: fudge = 0.5
-66: 
 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
 66:   There are 5 atoms that are fully frozen and part of COMM removal
 66:   group(s), removing these atoms from the COMM removal group(s)
@@ -274795,6 +275073,8 @@
 66: 
 66: Number of degrees of freedom in T-Coupling group System is 25.50
 66: 
+66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+66: 
 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
@@ -274804,6 +275084,14 @@
 66: There were 4 NOTEs
 66: 
 66: There was 1 WARNING
+66: 
+66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829
 66: 
@@ -274821,12 +275109,12 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.095        0.048      199.8
+66:        Time:        0.002        0.001      191.0
 66:                  (ns/day)    (hour/ns)
-66: Performance:       16.325        1.470
+66: Performance:      932.921        0.026
 66: 
 66: 
-66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (82 ms)
+66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (27 ms)
 66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/10
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]:
@@ -274838,8 +275126,8 @@
 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
-66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: Generating 1-4 interactions: fudge = 0.5
+66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
 66: Generated 2145 of the 2145 1-4 parameter combinations
 66: 
@@ -274862,23 +275150,23 @@
 66: 
 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 66: 
-66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
-66: 
 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
 66: 
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 4 NOTEs
 66: 
 66: There was 1 WARNING
+66: 
+66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829
 66: 
@@ -274896,12 +275184,12 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.088        0.044      199.7
+66:        Time:        0.002        0.001      191.2
 66:                  (ns/day)    (hour/ns)
-66: Performance:       17.554        1.367
+66: Performance:      886.275        0.027
 66: 
 66: 
-66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (81 ms)
+66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (27 ms)
 66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/11
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
@@ -274913,8 +275201,8 @@
 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
-66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: Generating 1-4 interactions: fudge = 0.5
+66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
 66: Generated 2145 of the 2145 1-4 parameter combinations
 66: 
@@ -274943,14 +275231,14 @@
 66: 
 66: Note that mdrun will redetermine rlist based on the actual pair-list setup
 66: 
+66: This run will generate roughly 0 Mb of data
+66: 
 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
 66: 
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 4 NOTEs
 66: 
 66: There was 1 WARNING
@@ -274971,13 +275259,13 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.128        0.064      199.8
+66:        Time:        0.002        0.001      191.1
 66:                  (ns/day)    (hour/ns)
-66: Performance:       12.096        1.984
+66: Performance:      884.112        0.027
 66: 
 66: 
-66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (104 ms)
-66: [----------] 12 tests from FreezeWorks/FreezeGroupTest (969 ms total)
+66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (27 ms)
+66: [----------] 12 tests from FreezeWorks/FreezeGroupTest (167 ms total)
 66: 
 66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest
 66: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0
@@ -274996,14 +275284,14 @@
 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
-66: Generated 3 of the 3 non-bonded parameter combinations
 66: Generating 1-4 interactions: fudge = 0.5
+66: Generated 3 of the 3 non-bonded parameter combinations
 66: 
 66: Generated 3 of the 3 1-4 parameter combinations
 66: 
 66: Excluding 2 bonded neighbours molecule type 'SOL'
 66: 
-66: Setting gen_seed to -346210689
+66: Setting gen_seed to 2130640719
 66: 
 66: Velocities were taken from a Maxwell distribution at 0 K
 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
@@ -275013,9 +275301,9 @@
 66: Net Acceleration in Y direction, will not be corrected
 66: Net Acceleration in Z direction, will not be corrected
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 3 NOTEs
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -275031,15 +275319,12 @@
 66: 
 66: Writing final coordinates.
 66: 
-66: NOTE: 10 % of the run time was spent in pair search,
-66:       you might want to increase nstlist (this has no effect on accuracy)
-66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.065        0.033      199.6
+66:        Time:        0.001        0.001      189.0
 66:                  (ns/day)    (hour/ns)
-66: Performance:       47.706        0.503
+66: Performance:     2779.285        0.009
 66: 
-66: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (42 ms)
+66: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms)
 66: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]:
@@ -275056,25 +275341,25 @@
 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
-66: Generated 3 of the 3 non-bonded parameter combinations
 66: Generating 1-4 interactions: fudge = 0.5
+66: Generated 3 of the 3 non-bonded parameter combinations
 66: 
 66: Generated 3 of the 3 1-4 parameter combinations
-66: 
-66: Excluding 2 bonded neighbours molecule type 'SOL'
-66: 
-66: Setting gen_seed to -26349139
-66: 
-66: Velocities were taken from a Maxwell distribution at 0 K
 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00
 66: Net Acceleration in X direction, will not be corrected
 66: Net Acceleration in Y direction, will not be corrected
 66: Net Acceleration in Z direction, will not be corrected
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 3 NOTEs
+66: 
+66: Excluding 2 bonded neighbours molecule type 'SOL'
+66: 
+66: Setting gen_seed to -151071785
+66: 
+66: Velocities were taken from a Maxwell distribution at 0 K
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Can not increase nstlist because verlet-buffer-tolerance is not set or used
 66: Using 1 MPI process
@@ -275090,15 +275375,12 @@
 66: 
 66: Writing final coordinates.
 66: 
-66: NOTE: 10 % of the run time was spent in pair search,
-66:       you might want to increase nstlist (this has no effect on accuracy)
-66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.064        0.032      199.6
+66:        Time:        0.001        0.001      188.8
 66:                  (ns/day)    (hour/ns)
-66: Performance:       48.299        0.497
+66: Performance:     2645.167        0.009
 66: 
-66: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (42 ms)
+66: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (4 ms)
 66: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]:
@@ -275116,6 +275398,15 @@
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
 66: Generating 1-4 interactions: fudge = 0.5
+66: Generated 3 of the 3 non-bonded parameter combinations
+66: 
+66: Generated 3 of the 3 1-4 parameter combinations
+66: 
+66: Excluding 2 bonded neighbours molecule type 'SOL'
+66: 
+66: Setting gen_seed to -268974274
+66: 
+66: Velocities were taken from a Maxwell distribution at 0 K
 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00
 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -275124,6 +275415,8 @@
 66: Net Acceleration in Z direction, will not be corrected
 66: 
 66: There were 3 NOTEs
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -275134,27 +275427,18 @@
 66:       and the -pin option is set to auto: will not pin threads to cpus.
 66:       This can lead to significant performance degradation.
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-66: Generated 3 of the 3 non-bonded parameter combinations
-66: 
-66: Generated 3 of the 3 1-4 parameter combinations
-66: 
-66: Excluding 2 bonded neighbours molecule type 'SOL'
-66: 
-66: Setting gen_seed to -805588046
-66: 
-66: Velocities were taken from a Maxwell distribution at 0 K
-66: 
-66: This run will generate roughly 0 Mb of data
 66: starting mdrun 'spc2'
 66: 8 steps,      0.0 ps.
 66: 
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.088        0.044      199.7
+66:        Time:        0.001        0.001      189.4
 66:                  (ns/day)    (hour/ns)
-66: Performance:       35.388        0.678
+66: Performance:     2551.029        0.009
 66: 
+66: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (4 ms)
+66: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]:
 66:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -275171,6 +275455,17 @@
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
 66: Generating 1-4 interactions: fudge = 0.5
+66: Generated 3 of the 3 non-bonded parameter combinations
+66: 
+66: Generated 3 of the 3 1-4 parameter combinations
+66: 
+66: Excluding 2 bonded neighbours molecule type 'SOL'
+66: 
+66: Setting gen_seed to -67244259
+66: 
+66: Velocities were taken from a Maxwell distribution at 0 K
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00
 66: Net Acceleration in X direction, will not be corrected
@@ -275183,19 +275478,6 @@
 66: Using 1 MPI process
 66: Using 2 OpenMP threads 
 66: 
-66: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (51 ms)
-66: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3
-66: Generated 3 of the 3 non-bonded parameter combinations
-66: 
-66: Generated 3 of the 3 1-4 parameter combinations
-66: 
-66: Excluding 2 bonded neighbours molecule type 'SOL'
-66: 
-66: Setting gen_seed to -273065985
-66: 
-66: Velocities were taken from a Maxwell distribution at 0 K
-66: 
-66: This run will generate roughly 0 Mb of data
 66: 
 66: NOTE: The number of threads is not equal to the number of (logical) cpus
 66:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -275207,19 +275489,19 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.086        0.043      199.7
+66:        Time:        0.001        0.001      189.6
 66:                  (ns/day)    (hour/ns)
-66: Performance:       36.309        0.661
+66: Performance:     2580.293        0.009
 66: 
-66: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (51 ms)
-66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (190 ms total)
+66: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms)
+66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (17 ms total)
 66: 
 66: [----------] Global test environment tear-down
-66: [==========] 28 tests from 7 test suites ran. (40223 ms total)
+66: [==========] 28 tests from 7 test suites ran. (25862 ms total)
 66: [  PASSED  ] 27 tests.
 66: [  SKIPPED ] 1 test, listed below:
 66: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
-66/91 Test #66: MdrunTestsOneRank ............................   Passed   40.46 sec
+66/91 Test #66: MdrunTestsOneRank ............................   Passed   26.06 sec
 test 67
       Start 67: MdrunTestsTwoRanks
 
@@ -275230,7 +275512,7 @@
 67: [----------] Global test environment set-up.
 67: [----------] 1 test from CompelTest
 67: [ RUN      ] CompelTest.SwapCanRun
-67: Setting the LD random seed to -48762989
+67: Setting the LD random seed to -153881387
 67: 
 67: Generated 330891 of the 330891 non-bonded parameter combinations
 67: Generating 1-4 interactions: fudge = 0.5
@@ -275267,6 +275549,16 @@
 67: Swap group 'CL-' contains 19 atoms.
 67: Number of degrees of freedom in T-Coupling group System is 27869.00
 67: 
+67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 1 Mb of data
+67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]:
 67:   Removing center of mass motion in the presence of position restraints
 67:   might cause artifacts. When you are using position restraints to
@@ -275280,16 +275572,6 @@
 67: 
 67: 
 67: There were 2 NOTEs
-67: 
-67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K
-67: 
-67: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm
-67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
-67: 
-67: This run will generate roughly 1 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Update groups can not be used for this system because there are three or more consecutively coupled constraints
 67: 
@@ -275315,19 +275597,19 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 0.6%.
-67:  The balanceable part of the MD step is 11%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 0.1%.
+67:  Average load imbalance: 5.2%.
+67:  The balanceable part of the MD step is 24%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 1.2%.
 67: 
 67: 
-67: NOTE: 32 % of the run time was spent in domain decomposition,
-67:       12 % of the run time was spent in pair search,
+67: NOTE: 7 % of the run time was spent in domain decomposition,
+67:       32 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        1.981        0.495      399.9
+67:        Time:        0.484        0.121      399.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:        2.616        9.174
+67: Performance:       10.697        2.244
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps
 67: 
@@ -275352,15 +275634,15 @@
 67: 
 67: Writing final coordinates.
 67: 
-67: NOTE: 12 % of the run time was spent in pair search,
+67: NOTE: 22 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.994        0.249      399.8
+67:        Time:        0.351        0.088      399.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:        5.214        4.603
-67: [       OK ] CompelTest.SwapCanRun (1557 ms)
-67: [----------] 1 test from CompelTest (1563 ms total)
+67: Performance:       14.747        1.627
+67: [       OK ] CompelTest.SwapCanRun (506 ms)
+67: [----------] 1 test from CompelTest (506 ms total)
 67: 
 67: [----------] 6 tests from BondedInteractionsTest
 67: [ RUN      ] BondedInteractionsTest.NormalBondWorks
@@ -275369,7 +275651,7 @@
 67:   For a correct single-point energy evaluation with nsteps = 0, use
 67:   continuation = yes to avoid constraining the input coordinates.
 67: 
-67: Setting the LD random seed to -847317505
+67: Setting the LD random seed to 2140843388
 67: 
 67: Generated 3 of the 3 non-bonded parameter combinations
 67: 
@@ -275391,9 +275673,9 @@
 67:   buffer of 10%. Check your energy drift!
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 3 NOTEs
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -275409,22 +275691,25 @@
 67: Reading frames from gro file 'A single butane', 4 atoms.
 67: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 67: 
-67: NOTE: 66 % of the run time was spent in domain decomposition,
-67:       13 % of the run time was spent in pair search,
+67: NOTE: 12 % of the run time was spent in domain decomposition,
+67:       11 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
+67: NOTE: 6 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.071        0.018      399.4
+67:        Time:        0.001        0.000      370.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:        4.865        4.933
-67: [       OK ] BondedInteractionsTest.NormalBondWorks (55 ms)
+67: Performance:      335.544        0.072
+67: [       OK ] BondedInteractionsTest.NormalBondWorks (4 ms)
 67: [ RUN      ] BondedInteractionsTest.TabulatedBondWorks
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]:
 67:   For a correct single-point energy evaluation with nsteps = 0, use
 67:   continuation = yes to avoid constraining the input coordinates.
 67: 
-67: Setting the LD random seed to -1092616217
+67: Setting the LD random seed to 861929471
 67: 
 67: Generated 3 of the 3 non-bonded parameter combinations
 67: 
@@ -275446,9 +275731,9 @@
 67:   buffer of 10%. Check your energy drift!
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 3 NOTEs
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -275464,19 +275749,29 @@
 67: Reading frames from gro file 'A single butane', 4 atoms.
 67: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 67: 
-67: NOTE: 69 % of the run time was spent in domain decomposition,
-67:       12 % of the run time was spent in pair search,
+67: NOTE: 13 % of the run time was spent in domain decomposition,
+67:       11 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
+67: NOTE: 6 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.162        0.040      399.7
+67:        Time:        0.001        0.000      369.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:        2.137       11.228
+67: Performance:      346.451        0.069
+67: [       OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms)
+67: [ RUN      ] BondedInteractionsTest.NormalAngleWorks
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]:
 67:   For a correct single-point energy evaluation with nsteps = 0, use
 67:   continuation = yes to avoid constraining the input coordinates.
 67: 
+67: Setting the LD random seed to -469959839
+67: 
+67: Generated 3 of the 3 non-bonded parameter combinations
+67: 
+67: Excluding 3 bonded neighbours molecule type 'butane'
 67: 
 67: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]:
 67:   In moleculetype 'butane' 4 atoms are not bound by a potential or
@@ -275495,20 +275790,13 @@
 67: 
 67: 
 67: There were 3 NOTEs
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
 67: Using 2 OpenMP threads per MPI process
 67: 
-67: [       OK ] BondedInteractionsTest.TabulatedBondWorks (65 ms)
-67: [ RUN      ] BondedInteractionsTest.NormalAngleWorks
-67: Setting the LD random seed to 2037120955
-67: 
-67: Generated 3 of the 3 non-bonded parameter combinations
-67: 
-67: Excluding 3 bonded neighbours molecule type 'butane'
-67: 
-67: This run will generate roughly 0 Mb of data
 67: 
 67: NOTE: The number of threads is not equal to the number of (logical) cpus
 67:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -275519,19 +275807,26 @@
 67: Reading frames from gro file 'A single butane', 4 atoms.
 67: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 67: 
-67: NOTE: 59 % of the run time was spent in domain decomposition,
-67:       15 % of the run time was spent in pair search,
+67: NOTE: 21 % of the run time was spent in domain decomposition,
+67:       9 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.060        0.015      399.3
+67:        Time:        0.001        0.000      372.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:        5.738        4.183
+67: Performance:      299.247        0.080
+67: [       OK ] BondedInteractionsTest.NormalAngleWorks (4 ms)
+67: [ RUN      ] BondedInteractionsTest.TabulatedAngleWorks
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]:
 67:   For a correct single-point energy evaluation with nsteps = 0, use
 67:   continuation = yes to avoid constraining the input coordinates.
 67: 
+67: Setting the LD random seed to -10510401
+67: 
+67: Generated 3 of the 3 non-bonded parameter combinations
+67: 
+67: Excluding 3 bonded neighbours molecule type 'butane'
 67: 
 67: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]:
 67:   In moleculetype 'butane' 4 atoms are not bound by a potential or
@@ -275550,20 +275845,13 @@
 67: 
 67: 
 67: There were 3 NOTEs
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
 67: Using 2 OpenMP threads per MPI process
 67: 
-67: [       OK ] BondedInteractionsTest.NormalAngleWorks (62 ms)
-67: [ RUN      ] BondedInteractionsTest.TabulatedAngleWorks
-67: Setting the LD random seed to -940581005
-67: 
-67: Generated 3 of the 3 non-bonded parameter combinations
-67: 
-67: Excluding 3 bonded neighbours molecule type 'butane'
-67: 
-67: This run will generate roughly 0 Mb of data
 67: 
 67: NOTE: The number of threads is not equal to the number of (logical) cpus
 67:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -275574,19 +275862,29 @@
 67: Reading frames from gro file 'A single butane', 4 atoms.
 67: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 67: 
-67: NOTE: 52 % of the run time was spent in domain decomposition,
-67:       22 % of the run time was spent in pair search,
+67: NOTE: 12 % of the run time was spent in domain decomposition,
+67:       11 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
+67: NOTE: 6 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.041        0.010      399.0
+67:        Time:        0.001        0.000      373.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:        8.497        2.825
+67: Performance:      340.750        0.070
+67: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms)
+67: [ RUN      ] BondedInteractionsTest.NormalDihedralWorks
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]:
 67:   For a correct single-point energy evaluation with nsteps = 0, use
 67:   continuation = yes to avoid constraining the input coordinates.
 67: 
+67: Setting the LD random seed to -407415370
+67: 
+67: Generated 3 of the 3 non-bonded parameter combinations
+67: 
+67: Excluding 3 bonded neighbours molecule type 'butane'
 67: 
 67: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]:
 67:   In moleculetype 'butane' 4 atoms are not bound by a potential or
@@ -275605,16 +275903,9 @@
 67: 
 67: 
 67: There were 3 NOTEs
-67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-67: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (25 ms)
-67: [ RUN      ] BondedInteractionsTest.NormalDihedralWorks
-67: Setting the LD random seed to -675302377
-67: 
-67: Generated 3 of the 3 non-bonded parameter combinations
-67: 
-67: Excluding 3 bonded neighbours molecule type 'butane'
 67: 
 67: This run will generate roughly 0 Mb of data
+67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
 67: Using 2 OpenMP threads per MPI process
@@ -275629,22 +275920,29 @@
 67: Reading frames from gro file 'A single butane', 4 atoms.
 67: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 67: 
-67: NOTE: 46 % of the run time was spent in domain decomposition,
-67:       21 % of the run time was spent in pair search,
+67: NOTE: 12 % of the run time was spent in domain decomposition,
+67:       10 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
-67: NOTE: 11 % of the run time was spent communicating energies,
+67: NOTE: 5 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.044        0.011      399.1
+67:        Time:        0.001        0.000      372.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:        7.839        3.062
+67: Performance:      343.008        0.070
+67: [       OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms)
+67: [ RUN      ] BondedInteractionsTest.TabulatedDihedralWorks
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]:
 67:   For a correct single-point energy evaluation with nsteps = 0, use
 67:   continuation = yes to avoid constraining the input coordinates.
 67: 
+67: Setting the LD random seed to -507592769
+67: 
+67: Generated 3 of the 3 non-bonded parameter combinations
+67: 
+67: Excluding 3 bonded neighbours molecule type 'butane'
 67: 
 67: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]:
 67:   In moleculetype 'butane' 4 atoms are not bound by a potential or
@@ -275663,17 +275961,10 @@
 67: 
 67: 
 67: There were 3 NOTEs
-67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-67: Can not increase nstlist because an NVE ensemble is used
-67: [       OK ] BondedInteractionsTest.NormalDihedralWorks (27 ms)
-67: [ RUN      ] BondedInteractionsTest.TabulatedDihedralWorks
-67: Setting the LD random seed to 1465708527
-67: 
-67: Generated 3 of the 3 non-bonded parameter combinations
-67: 
-67: Excluding 3 bonded neighbours molecule type 'butane'
 67: 
 67: This run will generate roughly 0 Mb of data
+67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
 67: Using 2 OpenMP threads per MPI process
 67: 
@@ -275687,19 +275978,16 @@
 67: Reading frames from gro file 'A single butane', 4 atoms.
 67: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 67: 
-67: NOTE: 30 % of the run time was spent in domain decomposition,
-67:       22 % of the run time was spent in pair search,
+67: NOTE: 13 % of the run time was spent in domain decomposition,
+67:       8 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
-67: NOTE: 8 % of the run time was spent communicating energies,
-67:       you might want to increase some nst* mdp options
-67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.041        0.010      399.0
+67:        Time:        0.002        0.000      355.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:        8.479        2.831
-67: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (28 ms)
-67: [----------] 6 tests from BondedInteractionsTest (266 ms total)
+67: Performance:      176.002        0.136
+67: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (11 ms)
+67: [----------] 6 tests from BondedInteractionsTest (35 ms total)
 67: 
 67: [----------] 2 tests from BoxDeformationTest
 67: [ RUN      ] BoxDeformationTest.flowDoesNotAffectEkin
@@ -275717,21 +276005,21 @@
 67:   For a correct single-point energy evaluation with nsteps = 0, use
 67:   continuation = yes to avoid constraining the input coordinates.
 67: 
-67: Setting the LD random seed to 2044190679
+67: Setting the LD random seed to 1606155847
 67: 
 67: Generated 1 of the 1 non-bonded parameter combinations
 67: 
 67: Excluding 1 bonded neighbours molecule type 'Argon'
 67: 
-67: Setting gen_seed to -1175790001
+67: Setting gen_seed to -429789191
 67: 
 67: Velocities were taken from a Maxwell distribution at 0 K
 67: Number of degrees of freedom in T-Coupling group rest is 33.00
 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 3 NOTEs
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -275745,16 +276033,19 @@
 67: starting mdrun 'Argon'
 67: 0 steps,      0.0 ps.
 67: 
-67: NOTE: 35 % of the run time was spent in domain decomposition,
+67: NOTE: 18 % of the run time was spent in domain decomposition,
 67:       14 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
+67: NOTE: 16 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.065        0.017      379.1
+67:        Time:        0.001        0.000      268.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:       10.108        2.374
+67: Performance:      446.841        0.054
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (37 ms)
+67: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (10 ms)
 67: [ RUN      ] BoxDeformationTest.EnergiesWithinTolerances
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]:
@@ -275765,7 +276056,7 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (10)
 67: 
-67: Setting the LD random seed to -339758147
+67: Setting the LD random seed to -591618625
 67: 
 67: Generated 330891 of the 330891 non-bonded parameter combinations
 67: Generating 1-4 interactions: fudge = 0.5
@@ -275803,18 +276094,18 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 4.3%.
-67:  The balanceable part of the MD step is 21%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+67:  Average load imbalance: 1.0%.
+67:  The balanceable part of the MD step is 63%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 67: 
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        2.546        0.637      400.0
+67:        Time:        0.088        0.022      398.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:        5.701        4.210
+67: Performance:      163.963        0.146
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (2975 ms)
-67: [----------] 2 tests from BoxDeformationTest (3014 ms total)
+67: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (1398 ms)
+67: [----------] 2 tests from BoxDeformationTest (1409 ms total)
 67: 
 67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest
 67: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0
@@ -275823,13 +276114,13 @@
 67:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 67:   < 0
 67: 
-67: Setting the LD random seed to -135438346
+67: Setting the LD random seed to -810569778
+67: Generating 1-4 interactions: fudge = 0.5
 67: 
 67: Generated 2211 of the 2211 non-bonded parameter combinations
 67: 
 67: Generated 2211 of the 2211 1-4 parameter combinations
 67: 
-67: Generating 1-4 interactions: fudge = 0.5
 67: Excluding 3 bonded neighbours molecule type 'Protein_chain_A'
 67: 
 67: turning H bonds into constraints...
@@ -275872,18 +276163,29 @@
 67: 
 67: Writing final coordinates.
 67: 
+67: NOTE: 12 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.770        0.193      399.8
+67:        Time:        0.009        0.002      389.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:        2.242       10.704
+67: Performance:      193.801        0.124
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 67:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 67:   < 0
 67: 
-67: Setting the LD random seed to -630194261
+67: Setting the LD random seed to -557976578
 67: Generating 1-4 interactions: fudge = 0.5
 67: 
+67: Generated 2211 of the 2211 non-bonded parameter combinations
+67: 
+67: Generated 2211 of the 2211 1-4 parameter combinations
+67: 
+67: Excluding 3 bonded neighbours molecule type 'Protein_chain_A'
+67: 
+67: turning H bonds into constraints...
+67: 
 67: NOTE 2 [file ala.top, line 256]:
 67:   For energy conservation with LINCS, lincs_iter should be 2 or larger.
 67: 
@@ -275891,6 +276193,12 @@
 67: Number of degrees of freedom in T-Coupling group rest is 54.00
 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 67: 
+67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
+67: Calculating fourier grid dimensions for X Y Z
+67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
+67: 
+67: Estimate for the relative computational load of the PME mesh part: 0.95
+67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 67:   The optimal PME mesh load for parallel simulations is below 0.5
 67:   and for highly parallel simulations between 0.25 and 0.33,
@@ -275900,20 +276208,6 @@
 67: 
 67: There were 3 NOTEs
 67: 
-67: Generated 2211 of the 2211 non-bonded parameter combinations
-67: 
-67: Generated 2211 of the 2211 1-4 parameter combinations
-67: 
-67: Excluding 3 bonded neighbours molecule type 'Protein_chain_A'
-67: 
-67: turning H bonds into constraints...
-67: 
-67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
-67: Calculating fourier grid dimensions for X Y Z
-67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
-67: 
-67: Estimate for the relative computational load of the PME mesh part: 0.95
-67: 
 67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
@@ -275930,42 +276224,36 @@
 67: 
 67: Writing final coordinates.
 67: 
-67: NOTE: 16 % of the run time was spent in domain decomposition,
-67:       4 % of the run time was spent in pair search,
-67:       you might want to increase nstlist (this has no effect on accuracy)
+67: NOTE: 15 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.391        0.098      399.7
+67:        Time:        0.007        0.002      386.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:        4.412        5.439
+67: Performance:      237.647        0.101
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
-67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         trr version: GMX_trn_file (single precision)
-67: 
-67: 
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
-67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
-67:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
-67:   < 0
-67: 
-67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         trr version: GMX_trn_file (single precision)
+67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         trr version: GMX_trn_file (single precision)
+67: trr version: GMX_trn_file (single precision)
+67: 
 67: 
 67: 
+67: 
+67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-67: [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (42965 ms)
+67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
+67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23769 ms)
 67: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1
-67: Setting the LD random seed to -1090520130
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         Generating 1-4 interactions: fudge = 0.5
-67: 
-67: NOTE 2 [file ala.top, line 256]:
-67:   For energy conservation with LINCS, lincs_iter should be 2 or larger.
 67: 
+67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
+67:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
+67:   < 0
 67: 
+67: Setting the LD random seed to 2146303456
+67: Generating 1-4 interactions: fudge = 0.5
 67: 
 67: Generated 2211 of the 2211 non-bonded parameter combinations
 67: 
@@ -275974,6 +276262,11 @@
 67: Excluding 3 bonded neighbours molecule type 'Protein_chain_A'
 67: 
 67: turning H bonds into constraints...
+67: 
+67: NOTE 2 [file ala.top, line 256]:
+67:   For energy conservation with LINCS, lincs_iter should be 2 or larger.
+67: 
+67: 
 67: Number of degrees of freedom in T-Coupling group rest is 54.00
 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 67: 
@@ -275985,11 +276278,6 @@
 67: 
 67: 
 67: There were 3 NOTEs
-67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-67: Can not increase nstlist because an NVE ensemble is used
-67: Using 2 MPI processes
-67: Using 2 OpenMP threads per MPI process
-67: 
 67: 
 67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
 67: Calculating fourier grid dimensions for X Y Z
@@ -275998,6 +276286,11 @@
 67: Estimate for the relative computational load of the PME mesh part: 0.95
 67: 
 67: This run will generate roughly 0 Mb of data
+67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+67: Can not increase nstlist because an NVE ensemble is used
+67: Using 2 MPI processes
+67: Using 2 OpenMP threads per MPI process
+67: 
 67: 
 67: NOTE: The number of threads is not equal to the number of (logical) cpus
 67:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -276008,19 +276301,22 @@
 67: 
 67: Writing final coordinates.
 67: 
+67: NOTE: 11 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.274        0.069      399.6
+67:        Time:        0.008        0.002      389.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:        6.306        3.806
+67: Performance:      200.115        0.120
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 67:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 67:   < 0
 67: 
-67: Setting the LD random seed to -547619851
+67: Setting the LD random seed to -2490585
+67: Generating 1-4 interactions: fudge = 0.5
 67: 
 67: Generated 2211 of the 2211 non-bonded parameter combinations
-67: Generating 1-4 interactions: fudge = 0.5
 67: 
 67: Generated 2211 of the 2211 1-4 parameter combinations
 67: 
@@ -276035,12 +276331,6 @@
 67: Number of degrees of freedom in T-Coupling group rest is 54.00
 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 67: 
-67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
-67: Calculating fourier grid dimensions for X Y Z
-67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
-67: 
-67: Estimate for the relative computational load of the PME mesh part: 0.95
-67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 67:   The optimal PME mesh load for parallel simulations is below 0.5
 67:   and for highly parallel simulations between 0.25 and 0.33,
@@ -276048,9 +276338,15 @@
 67: 
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 3 NOTEs
+67: 
+67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
+67: Calculating fourier grid dimensions for X Y Z
+67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
+67: 
+67: Estimate for the relative computational load of the PME mesh part: 0.95
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces.
 67: Can not increase nstlist because an NVE ensemble is used
@@ -276068,37 +276364,45 @@
 67: 
 67: Writing final coordinates.
 67: 
-67: NOTE: 10 % of the run time was spent in domain decomposition,
-67:       5 % of the run time was spent in pair search,
-67:       you might want to increase nstlist (this has no effect on accuracy)
+67: NOTE: 16 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.196        0.049      399.4
+67:        Time:        0.007        0.002      387.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:        8.808        2.725
+67: Performance:      245.504        0.098
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
-67: 
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
-67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
-67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
+67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
+67: 
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
+67: 
+67: 
 67: 
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
-67: [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (174 ms)
-67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (43139 ms total)
+67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
+67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
+67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (28 ms)
+67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23798 ms total)
 67: 
 67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest
 67: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
+67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 67:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 67:   < 0
 67: 
+67: Setting the LD random seed to 997191663
 67: Generating 1-4 interactions: fudge = 0.5
+67: 
+67: Generated 3 of the 3 non-bonded parameter combinations
+67: 
+67: Generated 3 of the 3 1-4 parameter combinations
+67: 
+67: Excluding 2 bonded neighbours molecule type 'SOL'
+67: 
+67: turning H bonds into constraints...
 67: Pull group 1 'FirstWaterMolecule' has 3 atoms
 67: Pull group 2 'SecondWaterMolecule' has 3 atoms
 67: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -276108,6 +276412,8 @@
 67:        2         3         5       1.112 nm          1.000 nm
 67: 
 67: There was 1 NOTE
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -276118,36 +276424,33 @@
 67:       and the -pin option is set to auto: will not pin threads to cpus.
 67:       This can lead to significant performance degradation.
 67:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-67: Setting the LD random seed to -1409452105
-67: 
-67: Generated 3 of the 3 non-bonded parameter combinations
-67: 
-67: Generated 3 of the 3 1-4 parameter combinations
-67: 
-67: Excluding 2 bonded neighbours molecule type 'SOL'
-67: 
-67: turning H bonds into constraints...
-67: 
-67: This run will generate roughly 0 Mb of data
 67: starting mdrun 'spc2'
 67: 4 steps,      0.0 ps.
 67: 
 67: Writing final coordinates.
 67: 
-67: NOTE: 11 % of the run time was spent in domain decomposition,
-67:       8 % of the run time was spent in pair search,
-67:       you might want to increase nstlist (this has no effect on accuracy)
+67: NOTE: 31 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.108        0.027      399.0
+67:        Time:        0.003        0.001      371.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:       16.031        1.497
+67: Performance:      622.660        0.039
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 67:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 67:   < 0
 67: 
+67: Setting the LD random seed to 501047131
 67: Generating 1-4 interactions: fudge = 0.5
+67: 
+67: Generated 3 of the 3 non-bonded parameter combinations
+67: 
+67: Generated 3 of the 3 1-4 parameter combinations
+67: 
+67: Excluding 2 bonded neighbours molecule type 'SOL'
+67: 
+67: turning H bonds into constraints...
 67: Pull group 1 'FirstWaterMolecule' has 3 atoms
 67: Pull group 2 'SecondWaterMolecule' has 3 atoms
 67: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -276157,6 +276460,8 @@
 67:        2         3         5       1.112 nm          1.000 nm
 67: 
 67: There was 1 NOTE
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces.
 67: Can not increase nstlist because an NVE ensemble is used
@@ -276164,17 +276469,6 @@
 67: Using 2 MPI processes
 67: Using 2 OpenMP threads per MPI process
 67: 
-67: Setting the LD random seed to -206710062
-67: 
-67: Generated 3 of the 3 non-bonded parameter combinations
-67: 
-67: Generated 3 of the 3 1-4 parameter combinations
-67: 
-67: Excluding 2 bonded neighbours molecule type 'SOL'
-67: 
-67: turning H bonds into constraints...
-67: 
-67: This run will generate roughly 0 Mb of data
 67: 
 67: NOTE: The number of threads is not equal to the number of (logical) cpus
 67:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -276185,32 +276479,31 @@
 67: 
 67: Writing final coordinates.
 67: 
-67: NOTE: 11 % of the run time was spent in domain decomposition,
-67:       8 % of the run time was spent in pair search,
-67:       you might want to increase nstlist (this has no effect on accuracy)
+67: NOTE: 33 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.124        0.031      399.1
+67:        Time:        0.003        0.001      372.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:       13.941        1.722
+67: Performance:      529.652        0.045
+67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
+67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
+67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 67: 
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
-67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
-67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 67: 
+67: 
+67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-67: [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (81 ms)
-67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (81 ms total)
+67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (11 ms)
+67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (11 ms total)
 67: 
 67: [----------] 12 tests from FreezeWorks/FreezeGroupTest
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/0
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
+67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]:
 67:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 67:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -276220,8 +276513,14 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
-67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: Generating 1-4 interactions: fudge = 0.5
+67: Generated 2145 of the 2145 non-bonded parameter combinations
+67: 
+67: Generated 2145 of the 2145 1-4 parameter combinations
+67: 
+67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
+67: 
+67: turning H bonds into constraints...
 67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]:
 67:   There are 5 atoms that are fully frozen and part of COMM removal
@@ -276242,19 +276541,17 @@
 67:   determining the Verlet buffer size
 67: 
 67: 
+67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
+67: 
 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
 67: 
 67: 
 67: 
-67: Generated 2145 of the 2145 1-4 parameter combinations
-67: 
-67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
-67: 
-67: turning H bonds into constraints...
+67: There were 5 NOTEs
 67: 
-67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
+67: There was 1 WARNING
 67: 
 67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
 67: 
@@ -276263,10 +276560,6 @@
 67: Note that mdrun will redetermine rlist based on the actual pair-list setup
 67: 
 67: This run will generate roughly 0 Mb of data
-67: 
-67: There were 5 NOTEs
-67: 
-67: There was 1 WARNING
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -276285,24 +276578,27 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 1.4%.
-67:  The balanceable part of the MD step is 68%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+67:  Average load imbalance: 7.7%.
+67:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 4.1%.
 67: 
 67: 
-67: NOTE: 15 % of the run time was spent in domain decomposition,
-67:       6 % of the run time was spent in pair search,
+67: NOTE: 11 % of the run time was spent in domain decomposition,
+67:       4 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
+67: NOTE: 23 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.240        0.060      399.5
+67:        Time:        0.004        0.001      380.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:       12.924        1.857
+67: Performance:      731.358        0.033
 67: 
 67: 
 67: 
 67: 
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (84 ms)
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (10 ms)
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/1
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
@@ -276314,6 +276610,7 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
+67: Generating 1-4 interactions: fudge = 0.5
 67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: 
 67: Generated 2145 of the 2145 1-4 parameter combinations
@@ -276322,17 +276619,6 @@
 67: 
 67: turning H bonds into constraints...
 67: 
-67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
-67: 
-67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
-67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
-67: 
-67: This run will generate roughly 0 Mb of data
-67: Generating 1-4 interactions: fudge = 0.5
-67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
 67:   There are 5 atoms that are fully frozen and part of COMM removal
 67:   group(s), removing these atoms from the COMM removal group(s)
@@ -276351,6 +276637,8 @@
 67:   determining the Verlet buffer size
 67: 
 67: 
+67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
+67: 
 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
@@ -276360,6 +276648,14 @@
 67: There were 5 NOTEs
 67: 
 67: There was 1 WARNING
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -276378,24 +276674,27 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 1.4%.
-67:  The balanceable part of the MD step is 68%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+67:  Average load imbalance: 7.1%.
+67:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 3.5%.
 67: 
 67: 
-67: NOTE: 14 % of the run time was spent in domain decomposition,
-67:       6 % of the run time was spent in pair search,
+67: NOTE: 11 % of the run time was spent in domain decomposition,
+67:       4 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
+67: NOTE: 21 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.245        0.061      399.6
+67:        Time:        0.004        0.001      380.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:       12.691        1.891
+67: Performance:      686.702        0.035
 67: 
 67: 
 67: 
 67: 
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (78 ms)
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (10 ms)
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/2
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
@@ -276407,8 +276706,8 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
-67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: Generating 1-4 interactions: fudge = 0.5
+67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: 
 67: Generated 2145 of the 2145 1-4 parameter combinations
 67: 
@@ -276443,14 +276742,14 @@
 67: 
 67: Note that mdrun will redetermine rlist based on the actual pair-list setup
 67: 
+67: This run will generate roughly 0 Mb of data
+67: 
 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
 67: 
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 5 NOTEs
 67: 
 67: There was 1 WARNING
@@ -276472,24 +276771,27 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 2.2%.
-67:  The balanceable part of the MD step is 68%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 1.5%.
+67:  Average load imbalance: 2.3%.
+67:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 1.3%.
 67: 
 67: 
-67: NOTE: 14 % of the run time was spent in domain decomposition,
-67:       6 % of the run time was spent in pair search,
+67: NOTE: 11 % of the run time was spent in domain decomposition,
+67:       3 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
+67: NOTE: 21 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.240        0.060      399.5
+67:        Time:        0.004        0.001      381.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:       12.942        1.854
+67: Performance:      668.407        0.036
 67: 
 67: 
 67: 
 67: 
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (81 ms)
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (10 ms)
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/3
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]:
@@ -276531,23 +276833,23 @@
 67: 
 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
 67: 
-67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
-67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
-67: 
 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
 67: 
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 5 NOTEs
 67: 
 67: There was 1 WARNING
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -276566,24 +276868,27 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 0.3%.
-67:  The balanceable part of the MD step is 70%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 0.2%.
+67:  Average load imbalance: 4.2%.
+67:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 2.4%.
 67: 
 67: 
-67: NOTE: 12 % of the run time was spent in domain decomposition,
-67:       5 % of the run time was spent in pair search,
+67: NOTE: 10 % of the run time was spent in domain decomposition,
+67:       3 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
+67: NOTE: 26 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.300        0.075      399.6
+67:        Time:        0.004        0.001      382.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:       10.359        2.317
+67: Performance:      694.008        0.035
 67: 
 67: 
 67: 
 67: 
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (94 ms)
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (10 ms)
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/4
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
@@ -276595,8 +276900,8 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
-67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: Generating 1-4 interactions: fudge = 0.5
+67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: 
 67: Generated 2145 of the 2145 1-4 parameter combinations
 67: 
@@ -276624,23 +276929,23 @@
 67: 
 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
 67: 
-67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
-67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
-67: 
 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
 67: 
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 5 NOTEs
 67: 
 67: There was 1 WARNING
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -276659,27 +276964,23 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 0.6%.
-67:  The balanceable part of the MD step is 70%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 0.4%.
-67: 
+67:  Average load imbalance: 4.7%.
+67:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 2.6%.
 67: 
-67: NOTE: 12 % of the run time was spent in domain decomposition,
-67:       5 % of the run time was spent in pair search,
-67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
-67: NOTE: 6 % of the run time was spent communicating energies,
+67: NOTE: 26 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.305        0.076      399.6
+67:        Time:        0.005        0.001      382.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:       10.200        2.353
+67: Performance:      628.600        0.038
 67: 
 67: 
 67: 
 67: 
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (97 ms)
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (10 ms)
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
 67: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms)
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/6
@@ -276693,8 +276994,8 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
-67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: Generating 1-4 interactions: fudge = 0.5
+67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: 
 67: Generated 2145 of the 2145 1-4 parameter combinations
 67: 
@@ -276717,23 +277018,23 @@
 67: 
 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 67: 
-67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
-67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
-67: 
 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
 67: 
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 4 NOTEs
 67: 
 67: There was 1 WARNING
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856
 67: 
@@ -276750,13 +277051,20 @@
 67: 
 67: Writing final coordinates.
 67: 
+67: NOTE: 21 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.270        0.068      398.3
+67:        Time:        0.004        0.001      381.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:       11.458        2.095
+67: Performance:      723.329        0.033
+67: 
 67: 
 67: 
 67: 
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (13 ms)
+67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/7
+67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
 67:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 67:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -276766,11 +277074,14 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
+67: Generating 1-4 interactions: fudge = 0.5
+67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: 
+67: Generated 2145 of the 2145 1-4 parameter combinations
 67: 
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (90 ms)
-67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/7
-67: Generating 1-4 interactions: fudge = 0.5
+67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
+67: 
+67: turning H bonds into constraints...
 67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
 67:   There are 5 atoms that are fully frozen and part of COMM removal
@@ -276785,6 +277096,16 @@
 67: 
 67: Number of degrees of freedom in T-Coupling group System is 25.50
 67: 
+67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 0 Mb of data
+67: 
 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
@@ -276795,23 +277116,6 @@
 67: 
 67: There was 1 WARNING
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-67: Generated 2145 of the 2145 non-bonded parameter combinations
-67: 
-67: Generated 2145 of the 2145 1-4 parameter combinations
-67: 
-67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
-67: 
-67: turning H bonds into constraints...
-67: 
-67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-67: 
-67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
-67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
-67: 
-67: This run will generate roughly 0 Mb of data
 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856
 67: 
 67: Using 2 MPI processes
@@ -276827,13 +277131,20 @@
 67: 
 67: Writing final coordinates.
 67: 
+67: NOTE: 21 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.271        0.068      399.5
+67:        Time:        0.004        0.001      381.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:       11.471        2.092
+67: Performance:      672.472        0.036
+67: 
 67: 
 67: 
 67: 
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (13 ms)
+67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/8
+67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
 67:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 67:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -276844,6 +277155,13 @@
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
 67: Generating 1-4 interactions: fudge = 0.5
+67: Generated 2145 of the 2145 non-bonded parameter combinations
+67: 
+67: Generated 2145 of the 2145 1-4 parameter combinations
+67: 
+67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
+67: 
+67: turning H bonds into constraints...
 67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
 67:   There are 5 atoms that are fully frozen and part of COMM removal
@@ -276858,18 +277176,17 @@
 67: 
 67: Number of degrees of freedom in T-Coupling group System is 25.50
 67: 
+67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 67: 
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (89 ms)
-67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/8
-67: Generated 2145 of the 2145 non-bonded parameter combinations
+67: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
+67:   You are using a plain Coulomb cut-off, which might produce artifacts.
+67:   You might want to consider using PME electrostatics.
 67: 
-67: Generated 2145 of the 2145 1-4 parameter combinations
 67: 
-67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
 67: 
-67: turning H bonds into constraints...
+67: There were 4 NOTEs
 67: 
-67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+67: There was 1 WARNING
 67: 
 67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
 67: 
@@ -276878,16 +277195,6 @@
 67: Note that mdrun will redetermine rlist based on the actual pair-list setup
 67: 
 67: This run will generate roughly 0 Mb of data
-67: 
-67: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
-67:   You are using a plain Coulomb cut-off, which might produce artifacts.
-67:   You might want to consider using PME electrostatics.
-67: 
-67: 
-67: 
-67: There were 4 NOTEs
-67: 
-67: There was 1 WARNING
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856
 67: 
@@ -276904,15 +277211,18 @@
 67: 
 67: Writing final coordinates.
 67: 
+67: NOTE: 20 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.267        0.067      398.7
+67:        Time:        0.004        0.001      381.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:       11.623        2.065
+67: Performance:      666.494        0.036
 67: 
 67: 
 67: 
 67: 
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (88 ms)
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (13 ms)
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/9
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
@@ -276924,6 +277234,7 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
+67: Generating 1-4 interactions: fudge = 0.5
 67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: 
 67: Generated 2145 of the 2145 1-4 parameter combinations
@@ -276932,17 +277243,6 @@
 67: 
 67: turning H bonds into constraints...
 67: 
-67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-67: 
-67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
-67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
-67: 
-67: This run will generate roughly 0 Mb of data
-67: Generating 1-4 interactions: fudge = 0.5
-67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
 67:   There are 5 atoms that are fully frozen and part of COMM removal
 67:   group(s), removing these atoms from the COMM removal group(s)
@@ -276956,6 +277256,8 @@
 67: 
 67: Number of degrees of freedom in T-Coupling group System is 25.50
 67: 
+67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+67: 
 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
@@ -276965,6 +277267,14 @@
 67: There were 4 NOTEs
 67: 
 67: There was 1 WARNING
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829
 67: 
@@ -276981,15 +277291,18 @@
 67: 
 67: Writing final coordinates.
 67: 
+67: NOTE: 22 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.221        0.055      399.5
+67:        Time:        0.004        0.001      380.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:       14.053        1.708
+67: Performance:      793.743        0.030
 67: 
 67: 
 67: 
 67: 
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (90 ms)
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (29 ms)
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/10
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]:
@@ -277001,8 +277314,8 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
-67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: Generating 1-4 interactions: fudge = 0.5
+67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: 
 67: Generated 2145 of the 2145 1-4 parameter combinations
 67: 
@@ -277025,23 +277338,23 @@
 67: 
 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 67: 
-67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
-67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
-67: 
 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
 67: 
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 4 NOTEs
 67: 
 67: There was 1 WARNING
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829
 67: 
@@ -277058,13 +277371,20 @@
 67: 
 67: Writing final coordinates.
 67: 
+67: NOTE: 23 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.272        0.068      397.6
+67:        Time:        0.004        0.001      380.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:       11.383        2.108
+67: Performance:      752.883        0.032
+67: 
 67: 
 67: 
 67: 
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (28 ms)
+67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/11
+67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
 67:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 67:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -277074,11 +277394,14 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
+67: Generating 1-4 interactions: fudge = 0.5
+67: Generated 2145 of the 2145 non-bonded parameter combinations
+67: 
+67: Generated 2145 of the 2145 1-4 parameter combinations
 67: 
+67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
 67: 
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (104 ms)
-67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/11
-67: Generating 1-4 interactions: fudge = 0.5
+67: turning H bonds into constraints...
 67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
 67:   There are 5 atoms that are fully frozen and part of COMM removal
@@ -277092,13 +277415,6 @@
 67:   the COMM correction will be too small.
 67: 
 67: Number of degrees of freedom in T-Coupling group System is 25.50
-67: Generated 2145 of the 2145 non-bonded parameter combinations
-67: 
-67: Generated 2145 of the 2145 1-4 parameter combinations
-67: 
-67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
-67: 
-67: turning H bonds into constraints...
 67: 
 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 67: 
@@ -277135,20 +277451,19 @@
 67: 
 67: Writing final coordinates.
 67: 
-67: NOTE: 11 % of the run time was spent in domain decomposition,
-67:       3 % of the run time was spent in pair search,
-67:       you might want to increase nstlist (this has no effect on accuracy)
+67: NOTE: 22 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.229        0.057      399.2
+67:        Time:        0.004        0.001      379.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:       13.554        1.771
+67: Performance:      747.448        0.032
 67: 
 67: 
 67: 
 67: 
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (103 ms)
-67: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1005 ms total)
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (28 ms)
+67: [----------] 12 tests from FreezeWorks/FreezeGroupTest (179 ms total)
 67: 
 67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest
 67: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0
@@ -277167,16 +277482,18 @@
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
+67: Generating 1-4 interactions: fudge = 0.5
 67: Generated 3 of the 3 non-bonded parameter combinations
 67: 
 67: Generated 3 of the 3 1-4 parameter combinations
-67: Generating 1-4 interactions: fudge = 0.5
 67: 
 67: Excluding 2 bonded neighbours molecule type 'SOL'
 67: 
-67: Setting gen_seed to -151131157
+67: Setting gen_seed to -413804689
 67: 
 67: Velocities were taken from a Maxwell distribution at 0 K
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00
 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -277184,8 +277501,6 @@
 67: Net Acceleration in Y direction, will not be corrected
 67: Net Acceleration in Z direction, will not be corrected
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 3 NOTEs
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
@@ -277205,21 +277520,23 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 0.5%.
-67:  The balanceable part of the MD step is 69%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+67:  Average load imbalance: 2.2%.
+67:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 1.0%.
 67: 
 67: 
-67: NOTE: 14 % of the run time was spent in domain decomposition,
-67:       9 % of the run time was spent in pair search,
-67:       you might want to increase nstlist (this has no effect on accuracy)
+67: NOTE: 27 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.181        0.045      399.5
+67:        Time:        0.003        0.001      368.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:       34.383        0.698
+67: Performance:     1946.868        0.012
 67: 
 67: 
+67: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (5 ms)
+67: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1
+67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]:
 67:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 67:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -277235,25 +277552,22 @@
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
 67: Generating 1-4 interactions: fudge = 0.5
-67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
-67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00
-67: Net Acceleration in X direction, will not be corrected
-67: Net Acceleration in Y direction, will not be corrected
-67: Net Acceleration in Z direction, will not be corrected
-67: 
-67: There were 3 NOTEs
-67: 
-67: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (54 ms)
-67: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1
 67: Generated 3 of the 3 non-bonded parameter combinations
 67: 
 67: Generated 3 of the 3 1-4 parameter combinations
 67: 
 67: Excluding 2 bonded neighbours molecule type 'SOL'
 67: 
-67: Setting gen_seed to -572555693
+67: Setting gen_seed to -11018243
 67: 
 67: Velocities were taken from a Maxwell distribution at 0 K
+67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
+67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00
+67: Net Acceleration in X direction, will not be corrected
+67: Net Acceleration in Y direction, will not be corrected
+67: Net Acceleration in Z direction, will not be corrected
+67: 
+67: There were 3 NOTEs
 67: 
 67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -277274,22 +277588,21 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 0.3%.
-67:  The balanceable part of the MD step is 69%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 0.2%.
+67:  Average load imbalance: 3.3%.
+67:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 1.5%.
 67: 
 67: 
-67: NOTE: 14 % of the run time was spent in domain decomposition,
-67:       9 % of the run time was spent in pair search,
-67:       you might want to increase nstlist (this has no effect on accuracy)
+67: NOTE: 27 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.179        0.045      399.5
+67:        Time:        0.003        0.001      376.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:       34.741        0.691
+67: Performance:     1914.863        0.013
 67: 
 67: 
-67: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (53 ms)
+67: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms)
 67: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]:
@@ -277307,6 +277620,15 @@
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
 67: Generating 1-4 interactions: fudge = 0.5
+67: Generated 3 of the 3 non-bonded parameter combinations
+67: 
+67: Generated 3 of the 3 1-4 parameter combinations
+67: 
+67: Excluding 2 bonded neighbours molecule type 'SOL'
+67: 
+67: Setting gen_seed to -747899141
+67: 
+67: Velocities were taken from a Maxwell distribution at 0 K
 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00
 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -277315,6 +277637,8 @@
 67: Net Acceleration in Z direction, will not be corrected
 67: 
 67: There were 3 NOTEs
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -277325,17 +277649,6 @@
 67:       and the -pin option is set to auto: will not pin threads to cpus.
 67:       This can lead to significant performance degradation.
 67:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-67: Generated 3 of the 3 non-bonded parameter combinations
-67: 
-67: Generated 3 of the 3 1-4 parameter combinations
-67: 
-67: Excluding 2 bonded neighbours molecule type 'SOL'
-67: 
-67: Setting gen_seed to -1175506945
-67: 
-67: Velocities were taken from a Maxwell distribution at 0 K
-67: 
-67: This run will generate roughly 0 Mb of data
 67: starting mdrun 'spc2'
 67: 8 steps,      0.0 ps.
 67: 
@@ -277344,22 +277657,21 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 0.0%.
-67:  The balanceable part of the MD step is 71%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 0.0%.
+67:  Average load imbalance: 2.2%.
+67:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 1.1%.
 67: 
 67: 
-67: NOTE: 11 % of the run time was spent in domain decomposition,
-67:       7 % of the run time was spent in pair search,
-67:       you might want to increase nstlist (this has no effect on accuracy)
+67: NOTE: 27 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.221        0.055      399.6
+67:        Time:        0.003        0.001      378.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:       28.060        0.855
+67: Performance:     1833.586        0.013
 67: 
 67: 
-67: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (64 ms)
+67: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (5 ms)
 67: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]:
@@ -277377,6 +277689,17 @@
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
 67: Generating 1-4 interactions: fudge = 0.5
+67: Generated 3 of the 3 non-bonded parameter combinations
+67: 
+67: Generated 3 of the 3 1-4 parameter combinations
+67: 
+67: Excluding 2 bonded neighbours molecule type 'SOL'
+67: 
+67: Setting gen_seed to -1376194322
+67: 
+67: Velocities were taken from a Maxwell distribution at 0 K
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00
 67: Net Acceleration in X direction, will not be corrected
@@ -277394,17 +277717,6 @@
 67:       and the -pin option is set to auto: will not pin threads to cpus.
 67:       This can lead to significant performance degradation.
 67:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-67: Generated 3 of the 3 non-bonded parameter combinations
-67: 
-67: Generated 3 of the 3 1-4 parameter combinations
-67: 
-67: Excluding 2 bonded neighbours molecule type 'SOL'
-67: 
-67: Setting gen_seed to -673874690
-67: 
-67: Velocities were taken from a Maxwell distribution at 0 K
-67: 
-67: This run will generate roughly 0 Mb of data
 67: starting mdrun 'spc2'
 67: 8 steps,      0.0 ps.
 67: 
@@ -277413,30 +277725,29 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 1.9%.
-67:  The balanceable part of the MD step is 68%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 1.3%.
+67:  Average load imbalance: 0.4%.
+67:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 0.2%.
 67: 
 67: 
-67: NOTE: 10 % of the run time was spent in domain decomposition,
-67:       7 % of the run time was spent in pair search,
-67:       you might want to increase nstlist (this has no effect on accuracy)
+67: NOTE: 26 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.227        0.057      399.5
+67:        Time:        0.003        0.001      379.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:       27.368        0.877
+67: Performance:     1837.977        0.013
 67: 
 67: 
-67: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (65 ms)
-67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (238 ms total)
+67: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (5 ms)
+67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (20 ms total)
 67: 
 67: [----------] Global test environment tear-down
-67: [==========] 28 tests from 7 test suites ran. (49368 ms total)
+67: [==========] 28 tests from 7 test suites ran. (26011 ms total)
 67: [  PASSED  ] 27 tests.
 67: [  SKIPPED ] 1 test, listed below:
 67: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
-67/91 Test #67: MdrunTestsTwoRanks ...........................   Passed   49.80 sec
+67/91 Test #67: MdrunTestsTwoRanks ...........................   Passed   26.21 sec
 test 68
       Start 68: MdrunSingleRankAlgorithmsTests
 
@@ -277478,7 +277789,7 @@
 68:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 68: starting mdrun 'Alanine dipeptide in vacuo'
 68: 200 steps,      0.4 ps.
-68: Setting the LD random seed to 1268022251
+68: Setting the LD random seed to 2046539695
 68: 
 68: Generated 2145 of the 2145 non-bonded parameter combinations
 68: 
@@ -277511,11 +277822,11 @@
 68: Writing final coordinates.
 68: 
 68:                Core t (s)   Wall t (s)        (%)
-68:        Time:        0.056        0.028      199.5
+68:        Time:        0.019        0.010      199.0
 68:                  (ns/day)    (hour/ns)
-68: Performance:     1242.473        0.019
-68: [       OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (75 ms)
-68: [----------] 1 test from DispersionCorrectionTest (75 ms total)
+68: Performance:     3612.108        0.007
+68: [       OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (35 ms)
+68: [----------] 1 test from DispersionCorrectionTest (35 ms total)
 68: 
 68: [----------] 1 test from OriresTest
 68: [ RUN      ] OriresTest.OriresCanRun
@@ -277542,7 +277853,7 @@
 68:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 68: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1'
 68: 10 steps,      0.0 ps.
-68: Setting the LD random seed to 996669437
+68: Setting the LD random seed to -1611137341
 68: 
 68: Generated 2145 of the 2145 non-bonded parameter combinations
 68: 
@@ -277568,15 +277879,12 @@
 68: 
 68: Writing final coordinates.
 68: 
-68: NOTE: 63 % of the run time was spent in pair search,
-68:       you might want to increase nstlist (this has no effect on accuracy)
-68: 
 68:                Core t (s)   Wall t (s)        (%)
-68:        Time:        0.063        0.032      199.6
+68:        Time:        0.007        0.003      197.2
 68:                  (ns/day)    (hour/ns)
-68: Performance:       60.116        0.399
-68: [       OK ] OriresTest.OriresCanRun (487 ms)
-68: [----------] 1 test from OriresTest (487 ms total)
+68: Performance:      566.271        0.042
+68: [       OK ] OriresTest.OriresCanRun (292 ms)
+68: [----------] 1 test from OriresTest (292 ms total)
 68: 
 68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest
 68: [ RUN      ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0
@@ -277608,7 +277916,7 @@
 68:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 68: starting mdrun 'Dipoles'
 68: 20 steps,      0.1 ps.
-68: Setting the LD random seed to -93328921
+68: Setting the LD random seed to -1236411963
 68: 
 68: Generated 1 of the 1 non-bonded parameter combinations
 68: 
@@ -277627,13 +277935,13 @@
 68: Writing final coordinates.
 68: 
 68:                Core t (s)   Wall t (s)        (%)
-68:        Time:        0.020        0.010      199.1
+68:        Time:        0.360        0.180      199.9
 68:                  (ns/day)    (hour/ns)
-68: Performance:      461.165        0.052
+68: Performance:       25.206        0.952
 68: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file
 68: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.010         
Reading energy frame      2 time    0.020         
Reading energy frame      3 time    0.030         
Reading energy frame      4 time    0.040         
Reading energy frame      5 time    0.050         
Last energy frame read 5 time    0.050         trr version: GMX_trn_file (single precision)
 68: 
-68: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (43683 ms)
+68: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (80047 ms)
 68: [ RUN      ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1
 68: Test system 'epsilon-surface-constraint' cannot run with 1 ranks.
 68: The supported numbers are > 1.
@@ -277677,7 +277985,7 @@
 68:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 68: starting mdrun 'Dipoles'
 68: 20 steps,      0.1 ps.
-68: Setting the LD random seed to -5260931
+68: Setting the LD random seed to -8524833
 68: 
 68: Generated 1 of the 1 non-bonded parameter combinations
 68: 
@@ -277694,18 +278002,18 @@
 68: Writing final coordinates.
 68: 
 68:                Core t (s)   Wall t (s)        (%)
-68:        Time:        0.010        0.005      198.5
+68:        Time:        0.387        0.194      200.0
 68:                  (ns/day)    (hour/ns)
-68: Performance:      903.517        0.027
+68: Performance:       23.412        1.025
 68: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file
 68: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.010         
Reading energy frame      2 time    0.020         
Reading energy frame      3 time    0.030         
Reading energy frame      4 time    0.040         
Reading energy frame      5 time    0.050         
Last energy frame read 5 time    0.050         
-68: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16536 ms)
-68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (60220 ms total)
+68: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (30252 ms)
+68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (110300 ms total)
 68: 
 68: [----------] Global test environment tear-down
-68: [==========] 5 tests from 3 test suites ran. (60801 ms total)
+68: [==========] 5 tests from 3 test suites ran. (110639 ms total)
 68: [  PASSED  ] 5 tests.
-68/91 Test #68: MdrunSingleRankAlgorithmsTests ...............   Passed   60.97 sec
+68/91 Test #68: MdrunSingleRankAlgorithmsTests ...............   Passed  110.72 sec
 test 69
       Start 69: Minimize1RankTests
 
@@ -277776,7 +278084,7 @@
 69: Maximum force     =  1.8629692e+02 on atom 13
 69: Norm of force     =  8.7721836e+01
 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file
-69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (192 ms)
+69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (166 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -277841,6 +278149,8 @@
 69: Maximum force     =  4.2726685e+02 on atom 13
 69: Norm of force     =  1.8452681e+02
 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file
+69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (140 ms)
+69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
 69:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -277852,10 +278162,8 @@
 69:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 69:   setting nstcomm equal to nstcalcenergy for less overhead
 69: 
-69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (147 ms)
-69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2
-69: Generated 20503 of the 20503 non-bonded parameter combinations
 69: Generating 1-4 interactions: fudge = 1
+69: Generated 20503 of the 20503 non-bonded parameter combinations
 69: 
 69: Generated 17396 of the 20503 1-4 parameter combinations
 69: 
@@ -277871,8 +278179,6 @@
 69: 
 69: 
 69: 
-69: This run will generate roughly 0 Mb of data
-69: 
 69: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
 69:   COM removal frequency is set to (4).
 69:   Other settings require a global communication frequency of 100.
@@ -277882,6 +278188,8 @@
 69: 
 69: 
 69: There were 4 NOTEs
+69: 
+69: This run will generate roughly 0 Mb of data
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Using 1 MPI process
 69: Using 2 OpenMP threads 
@@ -277906,7 +278214,7 @@
 69: Maximum force     =  9.9988691e+03 on atom 9
 69: Norm of force     =  4.6167015e+03
 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file
-69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (52 ms)
+69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (50 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
@@ -277919,8 +278227,8 @@
 69:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 69:   setting nstcomm equal to nstcalcenergy for less overhead
 69: 
-69: Generated 20503 of the 20503 non-bonded parameter combinations
 69: Generating 1-4 interactions: fudge = 1
+69: Generated 20503 of the 20503 non-bonded parameter combinations
 69: 
 69: Generated 17396 of the 20503 1-4 parameter combinations
 69: 
@@ -277978,7 +278286,7 @@
 69: Maximum force     =  7.4208760e+03 on atom 9
 69: Norm of force     =  3.5692977e+03
 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file
-69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (50 ms)
+69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (51 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -277991,8 +278299,8 @@
 69:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 69:   setting nstcomm equal to nstcalcenergy for less overhead
 69: 
-69: Generated 2145 of the 2145 non-bonded parameter combinations
 69: Generating 1-4 interactions: fudge = 0.5
+69: Generated 2145 of the 2145 non-bonded parameter combinations
 69: 
 69: Generated 2145 of the 2145 1-4 parameter combinations
 69: 
@@ -278022,8 +278330,6 @@
 69: 
 69: 
 69: 
-69: This run will generate roughly 0 Mb of data
-69: 
 69: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
 69:   COM removal frequency is set to (4).
 69:   Other settings require a global communication frequency of 100.
@@ -278033,6 +278339,8 @@
 69: 
 69: 
 69: There were 5 NOTEs
+69: 
+69: This run will generate roughly 0 Mb of data
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Update groups can not be used for this system because an incompatible virtual site type is used
 69: 
@@ -278059,7 +278367,7 @@
 69: Maximum force     =  4.5702216e+02 on atom 17
 69: Norm of force     =  1.8327095e+02
 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file
-69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    3.000         
Last energy frame read 2 time    3.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms)
+69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    3.000         
Last energy frame read 2 time    3.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (8 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -278072,8 +278380,8 @@
 69:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 69:   setting nstcomm equal to nstcalcenergy for less overhead
 69: 
-69: Generated 2145 of the 2145 non-bonded parameter combinations
 69: Generating 1-4 interactions: fudge = 0.5
+69: Generated 2145 of the 2145 non-bonded parameter combinations
 69: 
 69: Generated 2145 of the 2145 1-4 parameter combinations
 69: 
@@ -278107,8 +278415,6 @@
 69: 
 69: 
 69: 
-69: This run will generate roughly 0 Mb of data
-69: 
 69: NOTE 6 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
 69:   COM removal frequency is set to (4).
 69:   Other settings require a global communication frequency of 100.
@@ -278118,6 +278424,8 @@
 69: 
 69: 
 69: There were 6 NOTEs
+69: 
+69: This run will generate roughly 0 Mb of data
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Update groups can not be used for this system because an incompatible virtual site type is used
 69: 
@@ -278147,8 +278455,8 @@
 69: Maximum force     =  2.1838167e+02 on atom 17
 69: Norm of force     =  7.9235206e+01
 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file
-69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms)
-69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (463 ms total)
+69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (8 ms)
+69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (426 ms total)
 69: 
 69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0
@@ -278168,8 +278476,6 @@
 69: Excluding 1 bonded neighbours molecule type 'Argon'
 69: Number of degrees of freedom in T-Coupling group System is 33.00
 69: 
-69: This run will generate roughly 0 Mb of data
-69: 
 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]:
 69:   COM removal frequency is set to (4).
 69:   Other settings require a global communication frequency of 100.
@@ -278179,6 +278485,8 @@
 69: 
 69: 
 69: There were 3 NOTEs
+69: 
+69: This run will generate roughly 0 Mb of data
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Using 1 MPI process
 69: Using 2 OpenMP threads 
@@ -278216,8 +278524,6 @@
 69: Generated 1 of the 1 non-bonded parameter combinations
 69: 
 69: Excluding 1 bonded neighbours molecule type 'Argon'
-69: 
-69: This run will generate roughly 0 Mb of data
 69: Number of degrees of freedom in T-Coupling group System is 33.00
 69: 
 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -278229,6 +278535,8 @@
 69: 
 69: 
 69: There were 3 NOTEs
+69: 
+69: This run will generate roughly 0 Mb of data
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Using 1 MPI process
 69: Using 2 OpenMP threads 
@@ -278273,9 +278581,7 @@
 69: Generated 1 of the 1 non-bonded parameter combinations
 69: 
 69: Excluding 1 bonded neighbours molecule type 'Argon'
-69: 
 69: Number of degrees of freedom in T-Coupling group System is 33.00
-69: This run will generate roughly 0 Mb of data
 69: 
 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
 69:   COM removal frequency is set to (4).
@@ -278288,6 +278594,8 @@
 69: There were 3 NOTEs
 69: 
 69: There was 1 WARNING
+69: 
+69: This run will generate roughly 0 Mb of data
 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 69: Using 1 MPI process
 69: Using 2 OpenMP threads 
@@ -278314,8 +278622,8 @@
 69: Maximum force     =  2.5781672e+00 on atom 1
 69: Norm of force     =  1.0525324e+00
 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms)
-69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Last energy frame read 1 time    0.000         [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3
+69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Last energy frame read 1 time    0.000         [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms)
+69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
 69:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -278327,8 +278635,8 @@
 69:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 69:   setting nstcomm equal to nstcalcenergy for less overhead
 69: 
-69: Generated 20503 of the 20503 non-bonded parameter combinations
 69: Generating 1-4 interactions: fudge = 1
+69: Generated 20503 of the 20503 non-bonded parameter combinations
 69: 
 69: Generated 17396 of the 20503 1-4 parameter combinations
 69: 
@@ -278377,7 +278685,7 @@
 69: Maximum force     =  9.9704229e+03 on atom 9
 69: Norm of force     =  4.6227534e+03
 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file
-69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (88 ms)
+69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (51 ms)
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -278390,8 +278698,8 @@
 69:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 69:   setting nstcomm equal to nstcalcenergy for less overhead
 69: 
-69: Generated 20503 of the 20503 non-bonded parameter combinations
 69: Generating 1-4 interactions: fudge = 1
+69: Generated 20503 of the 20503 non-bonded parameter combinations
 69: 
 69: Generated 17396 of the 20503 1-4 parameter combinations
 69: 
@@ -278443,7 +278751,7 @@
 69: Maximum force     =  7.5018237e+03 on atom 9
 69: Norm of force     =  3.6139019e+03
 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file
-69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (83 ms)
+69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (50 ms)
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -278525,13 +278833,13 @@
 69: Maximum force     =  1.2685402e+04 on atom 10
 69: Norm of force     =  6.0643536e+03
 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file
-69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (49 ms)
-69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (235 ms total)
+69: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (51 ms)
+69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (166 ms total)
 69: 
 69: [----------] Global test environment tear-down
-69: [==========] 12 tests from 2 test suites ran. (711 ms total)
+69: [==========] 12 tests from 2 test suites ran. (602 ms total)
 69: [  PASSED  ] 12 tests.
-69/91 Test #69: Minimize1RankTests ...........................   Passed    0.89 sec
+69/91 Test #69: Minimize1RankTests ...........................   Passed    0.78 sec
 test 70
       Start 70: Minimize2RankTests
 
@@ -278567,8 +278875,6 @@
 70: 
 70: 
 70: 
-70: This run will generate roughly 0 Mb of data
-70: 
 70: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]:
 70:   COM removal frequency is set to (4).
 70:   Other settings require a global communication frequency of 100.
@@ -278578,6 +278884,8 @@
 70: 
 70: 
 70: There were 4 NOTEs
+70: 
+70: This run will generate roughly 0 Mb of data
 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 70: Using 2 MPI processes
 70: Using 2 OpenMP threads per MPI process
@@ -278602,7 +278910,7 @@
 70: Maximum force     =  1.8629709e+02 on atom 13
 70: Norm of force     =  8.7721970e+01
 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file
-70: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (201 ms)
+70: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (180 ms)
 70: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1
 70: 
 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -278667,7 +278975,7 @@
 70: Maximum force     =  4.2727243e+02 on atom 13
 70: Norm of force     =  1.8452909e+02
 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file
-70: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (186 ms)
+70: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (138 ms)
 70: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2
 70: 
 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -278732,7 +279040,7 @@
 70: Maximum force     =  9.9988691e+03 on atom 9
 70: Norm of force     =  4.6167015e+03
 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file
-70: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (53 ms)
+70: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (50 ms)
 70: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3
 70: 
 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
@@ -278745,8 +279053,8 @@
 70:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 70:   setting nstcomm equal to nstcalcenergy for less overhead
 70: 
-70: Generating 1-4 interactions: fudge = 1
 70: Generated 20503 of the 20503 non-bonded parameter combinations
+70: Generating 1-4 interactions: fudge = 1
 70: 
 70: Generated 17396 of the 20503 1-4 parameter combinations
 70: 
@@ -278804,7 +279112,7 @@
 70: Maximum force     =  7.4208833e+03 on atom 9
 70: Norm of force     =  3.5692986e+03
 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file
-70: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (54 ms)
+70: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (50 ms)
 70: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4
 70: 
 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -278885,7 +279193,7 @@
 70: Maximum force     =  4.5702219e+02 on atom 17
 70: Norm of force     =  1.8327095e+02
 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file
-70: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    3.000         
Last energy frame read 2 time    3.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (11 ms)
+70: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    3.000         
Last energy frame read 2 time    3.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (8 ms)
 70: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5
 70: 
 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -278973,8 +279281,8 @@
 70: Maximum force     =  2.1838167e+02 on atom 17
 70: Norm of force     =  7.9235200e+01
 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file
-70: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms)
-70: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (517 ms total)
+70: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms)
+70: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (438 ms total)
 70: 
 70: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest
 70: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0
@@ -279044,8 +279352,6 @@
 70: Excluding 1 bonded neighbours molecule type 'Argon'
 70: Number of degrees of freedom in T-Coupling group System is 33.00
 70: 
-70: This run will generate roughly 0 Mb of data
-70: 
 70: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
 70:   COM removal frequency is set to (4).
 70:   Other settings require a global communication frequency of 100.
@@ -279055,6 +279361,8 @@
 70: 
 70: 
 70: There were 3 NOTEs
+70: 
+70: This run will generate roughly 0 Mb of data
 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 70: Using 2 MPI processes
 70: Using 2 OpenMP threads per MPI process
@@ -279096,6 +279404,9 @@
 70: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
 70:   For efficient BFGS minimization, use switch/shift/pme instead of cut-off.
 70: 
+70: Generated 1 of the 1 non-bonded parameter combinations
+70: 
+70: Excluding 1 bonded neighbours molecule type 'Argon'
 70: Number of degrees of freedom in T-Coupling group System is 33.00
 70: 
 70: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -279110,6 +279421,10 @@
 70: 
 70: There was 1 WARNING
 70: 
+70: This run will generate roughly 0 Mb of data
+70: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms)
+70: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3
+70: 
 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
 70:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 70:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -279120,15 +279435,8 @@
 70:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 70:   setting nstcomm equal to nstcalcenergy for less overhead
 70: 
-70: Generated 1 of the 1 non-bonded parameter combinations
-70: 
-70: Excluding 1 bonded neighbours molecule type 'Argon'
-70: 
-70: This run will generate roughly 0 Mb of data
-70: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms)
-70: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3
-70: Generated 20503 of the 20503 non-bonded parameter combinations
 70: Generating 1-4 interactions: fudge = 1
+70: Generated 20503 of the 20503 non-bonded parameter combinations
 70: 
 70: Generated 17396 of the 20503 1-4 parameter combinations
 70: 
@@ -279177,7 +279485,7 @@
 70: Maximum force     =  9.9704229e+03 on atom 9
 70: Norm of force     =  4.6227537e+03
 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file
-70: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (73 ms)
+70: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (50 ms)
 70: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4
 70: 
 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -279190,8 +279498,8 @@
 70:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 70:   setting nstcomm equal to nstcalcenergy for less overhead
 70: 
-70: Generated 20503 of the 20503 non-bonded parameter combinations
 70: Generating 1-4 interactions: fudge = 1
+70: Generated 20503 of the 20503 non-bonded parameter combinations
 70: 
 70: Generated 17396 of the 20503 1-4 parameter combinations
 70: 
@@ -279205,8 +279513,6 @@
 70: 
 70: 
 70: 
-70: This run will generate roughly 0 Mb of data
-70: 
 70: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
 70:   COM removal frequency is set to (4).
 70:   Other settings require a global communication frequency of 100.
@@ -279216,6 +279522,8 @@
 70: 
 70: 
 70: There were 4 NOTEs
+70: 
+70: This run will generate roughly 0 Mb of data
 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 70: Using 2 MPI processes
 70: Using 2 OpenMP threads per MPI process
@@ -279243,7 +279551,7 @@
 70: Maximum force     =  7.5018237e+03 on atom 9
 70: Norm of force     =  3.6139019e+03
 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file
-70: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (118 ms)
+70: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (50 ms)
 70: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5
 70: 
 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -279260,8 +279568,8 @@
 70: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
 70:   For efficient BFGS minimization, use switch/shift/pme instead of cut-off.
 70: 
-70: Generated 20503 of the 20503 non-bonded parameter combinations
 70: Generating 1-4 interactions: fudge = 1
+70: Generated 20503 of the 20503 non-bonded parameter combinations
 70: 
 70: Generated 17396 of the 20503 1-4 parameter combinations
 70: 
@@ -279288,13 +279596,13 @@
 70: There was 1 WARNING
 70: 
 70: This run will generate roughly 0 Mb of data
-70: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (49 ms)
-70: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (253 ms total)
+70: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (47 ms)
+70: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (158 ms total)
 70: 
 70: [----------] Global test environment tear-down
-70: [==========] 12 tests from 2 test suites ran. (788 ms total)
+70: [==========] 12 tests from 2 test suites ran. (615 ms total)
 70: [  PASSED  ] 12 tests.
-70/91 Test #70: Minimize2RankTests ...........................   Passed    1.01 sec
+70/91 Test #70: Minimize2RankTests ...........................   Passed    0.82 sec
 test 71
       Start 71: MdrunNonIntegratorTests
 
@@ -279315,9 +279623,9 @@
 71: 
 71: Coulomb LJ   comb. SIMD    Mcycles  Mcycles/it.   pairs/cycle
 71:                                                 total    useful
-71: Ewald   all  geom. 4xM       0.128     0.1281   9.2919   4.9158
-71: [       OK ] NonbondedBenchTest.BasicEndToEndTest (16 ms)
-71: [----------] 1 test from NonbondedBenchTest (16 ms total)
+71: Ewald   all  geom. 4xM       0.185     0.1851   6.4298   3.4016
+71: [       OK ] NonbondedBenchTest.BasicEndToEndTest (22 ms)
+71: [----------] 1 test from NonbondedBenchTest (25 ms total)
 71: 
 71: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest
 71: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0
@@ -279368,9 +279676,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      194.4
+71:        Time:        0.003        0.001      193.7
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1178.835        0.020
+71: Performance:     1092.691        0.022
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -279386,18 +279694,18 @@
 71: trr version: GMX_trn_file (single precision)
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 22 % of the run time was spent in pair search,
+71: NOTE: 19 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.000      189.3
+71:        Time:        0.001        0.000      191.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:     4691.998        0.005
+71: Performance:     3667.020        0.007
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (7 ms)
+71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (17 ms)
 71: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]:
@@ -279446,9 +279754,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      195.2
+71:        Time:        0.002        0.001      195.7
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1508.101        0.016
+71: Performance:     1366.895        0.018
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -279463,18 +279771,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 21 % of the run time was spent in pair search,
+71: NOTE: 20 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.000      190.2
+71:        Time:        0.001        0.000      191.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:     4779.359        0.005
+71: Performance:     4079.863        0.006
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (6 ms)
+71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (7 ms)
 71: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]:
@@ -279519,9 +279827,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      192.5
+71:        Time:        0.002        0.001      193.2
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1988.571        0.012
+71: Performance:     1620.356        0.015
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744
 71: 
@@ -279541,9 +279849,9 @@
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.000      191.5
+71:        Time:        0.001        0.000      192.5
 71:                  (ns/day)    (hour/ns)
-71: Performance:     3536.506        0.007
+71: Performance:     3722.413        0.006
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -279593,9 +279901,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      193.4
+71:        Time:        0.001        0.001      192.6
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1518.884        0.016
+71: Performance:     1957.608        0.012
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 71: 
@@ -279611,13 +279919,13 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 21 % of the run time was spent in pair search,
+71: NOTE: 20 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.000      189.5
+71:        Time:        0.001        0.000      191.9
 71:                  (ns/day)    (hour/ns)
-71: Performance:     4366.119        0.005
+71: Performance:     4037.086        0.006
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -279680,9 +279988,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      190.5
+71:        Time:        0.002        0.001      191.1
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1709.377        0.014
+71: Performance:     1710.801        0.014
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -279697,18 +280005,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 26 % of the run time was spent in pair search,
+71: NOTE: 23 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.000      190.3
+71:        Time:        0.001        0.000      191.3
 71:                  (ns/day)    (hour/ns)
-71: Performance:     3896.644        0.006
+71: Performance:     4308.107        0.006
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (164 ms)
+71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (153 ms)
 71: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]:
@@ -279766,9 +280074,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.010        0.005      198.5
+71:        Time:        0.009        0.004      198.5
 71:                  (ns/day)    (hour/ns)
-71: Performance:      298.898        0.080
+71: Performance:      329.955        0.073
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -279787,14 +280095,14 @@
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.000      189.9
+71:        Time:        0.001        0.000      190.6
 71:                  (ns/day)    (hour/ns)
-71: Performance:     4131.854        0.006
+71: Performance:     4179.507        0.006
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (151 ms)
+71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (143 ms)
 71: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]:
@@ -279848,9 +280156,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.008        0.004      197.6
+71:        Time:        0.002        0.001      193.2
 71:                  (ns/day)    (hour/ns)
-71: Performance:      372.737        0.064
+71: Performance:     1186.784        0.020
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831
 71: 
@@ -279866,18 +280174,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 28 % of the run time was spent in pair search,
+71: NOTE: 29 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.000      191.1
+71:        Time:        0.001        0.000      190.6
 71:                  (ns/day)    (hour/ns)
-71: Performance:     3735.957        0.006
+71: Performance:     3542.607        0.007
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (160 ms)
+71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (149 ms)
 71: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]:
@@ -279931,9 +280239,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.008        0.004      197.6
+71:        Time:        0.006        0.003      197.5
 71:                  (ns/day)    (hour/ns)
-71: Performance:      349.517        0.069
+71: Performance:      476.200        0.050
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 71: 
@@ -279949,18 +280257,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 11 % of the run time was spent in pair search,
+71: NOTE: 22 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      195.2
+71:        Time:        0.001        0.000      191.7
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1490.226        0.016
+71: Performance:     3636.714        0.007
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (160 ms)
+71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (149 ms)
 71: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]:
@@ -280043,9 +280351,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      195.2
+71:        Time:        0.004        0.002      195.3
 71:                  (ns/day)    (hour/ns)
-71: Performance:      793.380        0.030
+71: Performance:      802.265        0.030
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -280062,18 +280370,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 20 % of the run time was spent in pair search,
+71: NOTE: 21 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      192.3
+71:        Time:        0.001        0.001      193.4
 71:                  (ns/day)    (hour/ns)
-71: Performance:     2433.094        0.010
+71: Performance:     2434.055        0.010
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (14 ms)
+71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (13 ms)
 71: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]:
@@ -280156,9 +280464,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      195.5
+71:        Time:        0.004        0.002      195.6
 71:                  (ns/day)    (hour/ns)
-71: Performance:      732.184        0.033
+71: Performance:      751.659        0.032
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -280175,13 +280483,13 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 20 % of the run time was spent in pair search,
+71: NOTE: 23 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      192.9
+71:        Time:        0.001        0.001      193.3
 71:                  (ns/day)    (hour/ns)
-71: Performance:     2417.815        0.010
+71: Performance:     2337.099        0.010
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -280264,9 +280572,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      195.9
+71:        Time:        0.004        0.002      195.6
 71:                  (ns/day)    (hour/ns)
-71: Performance:      719.275        0.033
+71: Performance:      804.570        0.030
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865
 71: 
@@ -280284,18 +280592,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 22 % of the run time was spent in pair search,
+71: NOTE: 21 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      192.7
+71:        Time:        0.001        0.001      193.4
 71:                  (ns/day)    (hour/ns)
-71: Performance:     2099.725        0.011
+71: Performance:     2224.041        0.011
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (71 ms)
+71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (70 ms)
 71: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]:
@@ -280373,9 +280681,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      196.1
+71:        Time:        0.005        0.002      196.7
 71:                  (ns/day)    (hour/ns)
-71: Performance:      672.187        0.036
+71: Performance:      620.090        0.039
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81
 71: 
@@ -280393,19 +280701,19 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 25 % of the run time was spent in pair search,
+71: NOTE: 20 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      192.9
+71:        Time:        0.001        0.001      193.1
 71:                  (ns/day)    (hour/ns)
-71: Performance:     2052.163        0.012
+71: Performance:     2347.787        0.010
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
 71: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (35 ms)
-71: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (802 ms total)
+71: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (769 ms total)
 71: 
 71: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0
@@ -280472,9 +280780,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.003        0.002      194.1
+71:        Time:        0.003        0.002      194.3
 71:                  (ns/day)    (hour/ns)
-71: Performance:      881.596        0.027
+71: Performance:      886.034        0.027
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -280489,18 +280797,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 20 % of the run time was spent in pair search,
+71: NOTE: 18 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      190.9
+71:        Time:        0.001        0.001      192.3
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1960.724        0.012
+71: Performance:     1904.945        0.013
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (13 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (12 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]:
@@ -280565,9 +280873,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.003        0.002      193.6
+71:        Time:        0.003        0.002      194.2
 71:                  (ns/day)    (hour/ns)
-71: Performance:      964.099        0.025
+71: Performance:      927.242        0.026
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -280582,18 +280890,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 21 % of the run time was spent in pair search,
+71: NOTE: 17 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      192.0
+71:        Time:        0.001        0.001      188.3
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1814.608        0.013
+71: Performance:     1933.039        0.012
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (13 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (12 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]:
@@ -280658,9 +280966,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      194.5
+71:        Time:        0.003        0.002      192.2
 71:                  (ns/day)    (hour/ns)
-71: Performance:      793.073        0.030
+71: Performance:      912.140        0.026
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -280675,13 +280983,13 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 18 % of the run time was spent in pair search,
+71: NOTE: 17 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      191.7
+71:        Time:        0.001        0.001      192.2
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1912.634        0.013
+71: Performance:     1963.849        0.012
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -280751,9 +281059,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.003        0.002      193.3
+71:        Time:        0.003        0.002      194.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:      950.856        0.025
+71: Performance:      899.357        0.027
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -280768,13 +281076,13 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 20 % of the run time was spent in pair search,
+71: NOTE: 18 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      192.4
+71:        Time:        0.001        0.001      192.1
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1809.279        0.013
+71: Performance:     1966.356        0.012
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -280844,9 +281152,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.003        0.002      193.7
+71:        Time:        0.003        0.002      193.9
 71:                  (ns/day)    (hour/ns)
-71: Performance:      939.545        0.026
+71: Performance:      894.785        0.027
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -280861,13 +281169,13 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 41 % of the run time was spent in pair search,
+71: NOTE: 17 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      192.6
+71:        Time:        0.001        0.001      191.7
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1439.391        0.017
+71: Performance:     1883.398        0.013
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -280937,9 +281245,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.003        0.001      193.2
+71:        Time:        0.003        0.002      194.2
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1027.108        0.023
+71: Performance:      924.875        0.026
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -280958,9 +281266,9 @@
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      192.0
+71:        Time:        0.001        0.001      192.6
 71:                  (ns/day)    (hour/ns)
-71: Performance:     2078.473        0.012
+71: Performance:     1913.822        0.013
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -281030,9 +281338,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.003        0.001      193.4
+71:        Time:        0.003        0.002      194.2
 71:                  (ns/day)    (hour/ns)
-71: Performance:      992.683        0.024
+71: Performance:      918.669        0.026
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -281047,18 +281355,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 16 % of the run time was spent in pair search,
+71: NOTE: 17 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      191.0
+71:        Time:        0.001        0.001      192.8
 71:                  (ns/day)    (hour/ns)
-71: Performance:     2193.944        0.011
+71: Performance:     1965.102        0.012
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (13 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (12 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]:
@@ -281123,9 +281431,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.003        0.002      193.1
+71:        Time:        0.003        0.002      194.2
 71:                  (ns/day)    (hour/ns)
-71: Performance:      974.932        0.025
+71: Performance:      915.121        0.026
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -281140,13 +281448,13 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 16 % of the run time was spent in pair search,
+71: NOTE: 17 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      191.2
+71:        Time:        0.001        0.001      192.4
 71:                  (ns/day)    (hour/ns)
-71: Performance:     2267.425        0.011
+71: Performance:     1995.657        0.012
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -281216,9 +281524,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.003        0.002      193.6
+71:        Time:        0.003        0.002      194.3
 71:                  (ns/day)    (hour/ns)
-71: Performance:      946.473        0.025
+71: Performance:      883.746        0.027
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -281233,18 +281541,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 17 % of the run time was spent in pair search,
+71: NOTE: 19 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      190.8
+71:        Time:        0.001        0.001      192.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:     2354.067        0.010
+71: Performance:     1937.903        0.012
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (13 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (12 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]:
@@ -281309,9 +281617,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.003        0.002      193.4
+71:        Time:        0.003        0.002      194.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:      960.941        0.025
+71: Performance:      929.620        0.026
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -281326,18 +281634,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 21 % of the run time was spent in pair search,
+71: NOTE: 17 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      191.5
+71:        Time:        0.001        0.001      191.8
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1927.595        0.012
+71: Performance:     1892.074        0.013
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (13 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (12 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]:
@@ -281402,9 +281710,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.003        0.002      193.8
+71:        Time:        0.003        0.002      194.2
 71:                  (ns/day)    (hour/ns)
-71: Performance:      850.911        0.028
+71: Performance:      941.411        0.025
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -281419,18 +281727,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 18 % of the run time was spent in pair search,
+71: NOTE: 17 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      191.9
+71:        Time:        0.001        0.001      192.2
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1852.810        0.013
+71: Performance:     1977.084        0.012
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (13 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (12 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]:
@@ -281495,9 +281803,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      196.8
+71:        Time:        0.004        0.002      197.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:      680.954        0.035
+71: Performance:      706.166        0.034
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -281512,13 +281820,13 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 18 % of the run time was spent in pair search,
+71: NOTE: 17 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      191.7
+71:        Time:        0.001        0.001      192.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1903.180        0.013
+71: Performance:     2043.315        0.012
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -281588,9 +281896,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      196.6
+71:        Time:        0.004        0.002      197.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:      665.363        0.036
+71: Performance:      715.433        0.034
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -281605,13 +281913,13 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 18 % of the run time was spent in pair search,
+71: NOTE: 17 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      191.5
+71:        Time:        0.001        0.001      192.5
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1902.592        0.013
+71: Performance:     1970.129        0.012
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -281681,9 +281989,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      196.6
+71:        Time:        0.004        0.002      196.9
 71:                  (ns/day)    (hour/ns)
-71: Performance:      684.054        0.035
+71: Performance:      726.314        0.033
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -281702,9 +282010,9 @@
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      190.7
+71:        Time:        0.001        0.001      192.8
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1945.246        0.012
+71: Performance:     1913.228        0.013
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -281774,9 +282082,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      197.0
+71:        Time:        0.004        0.002      196.9
 71:                  (ns/day)    (hour/ns)
-71: Performance:      672.040        0.036
+71: Performance:      702.863        0.034
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -281791,13 +282099,13 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 19 % of the run time was spent in pair search,
+71: NOTE: 17 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      191.9
+71:        Time:        0.001        0.001      192.6
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1908.486        0.013
+71: Performance:     2006.055        0.012
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -281867,9 +282175,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      196.8
+71:        Time:        0.004        0.002      197.1
 71:                  (ns/day)    (hour/ns)
-71: Performance:      666.803        0.036
+71: Performance:      709.174        0.034
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -281888,14 +282196,14 @@
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      192.2
+71:        Time:        0.001        0.001      192.4
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1640.637        0.015
+71: Performance:     1899.073        0.013
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (14 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (13 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]:
@@ -281960,9 +282268,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      196.6
+71:        Time:        0.004        0.002      197.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:      674.321        0.036
+71: Performance:      728.030        0.033
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -281977,13 +282285,13 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 19 % of the run time was spent in pair search,
+71: NOTE: 17 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      191.9
+71:        Time:        0.001        0.001      192.4
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1910.854        0.013
+71: Performance:     1899.659        0.013
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -282055,7 +282363,7 @@
 71:                Core t (s)   Wall t (s)        (%)
 71:        Time:        0.004        0.002      197.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:      667.743        0.036
+71: Performance:      715.101        0.034
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -282070,13 +282378,13 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 18 % of the run time was spent in pair search,
+71: NOTE: 17 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      191.5
+71:        Time:        0.001        0.001      192.9
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1875.371        0.013
+71: Performance:     2011.294        0.012
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -282146,9 +282454,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      196.7
+71:        Time:        0.004        0.002      197.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:      679.527        0.035
+71: Performance:      676.394        0.035
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -282163,13 +282471,13 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 18 % of the run time was spent in pair search,
+71: NOTE: 17 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      191.9
+71:        Time:        0.001        0.001      192.4
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1918.590        0.013
+71: Performance:     1954.503        0.012
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -282239,9 +282547,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      196.9
+71:        Time:        0.004        0.002      196.8
 71:                  (ns/day)    (hour/ns)
-71: Performance:      646.849        0.037
+71: Performance:      718.520        0.033
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -282256,13 +282564,13 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 17 % of the run time was spent in pair search,
+71: NOTE: 19 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      191.5
+71:        Time:        0.001        0.001      192.7
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1877.657        0.013
+71: Performance:     1949.555        0.012
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -282332,9 +282640,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      196.9
+71:        Time:        0.004        0.002      197.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:      656.990        0.037
+71: Performance:      707.220        0.034
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -282349,18 +282657,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 18 % of the run time was spent in pair search,
+71: NOTE: 17 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      191.8
+71:        Time:        0.001        0.001      192.4
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1909.669        0.013
+71: Performance:     2027.178        0.012
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (14 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (13 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]:
@@ -282424,13 +282732,10 @@
 71: 
 71: Writing final coordinates.
 71: 
-71: NOTE: 13 % of the run time was spent in pair search,
-71:       you might want to increase nstlist (this has no effect on accuracy)
-71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.005        0.002      197.1
+71:        Time:        0.004        0.002      196.8
 71:                  (ns/day)    (hour/ns)
-71: Performance:      615.505        0.039
+71: Performance:      687.950        0.035
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 1 MPI process
@@ -282449,14 +282754,14 @@
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.001      191.5
+71:        Time:        0.001        0.001      192.2
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1889.173        0.013
+71: Performance:     1942.792        0.012
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (14 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (13 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]:
@@ -282518,7 +282823,7 @@
 71:                Core t (s)   Wall t (s)        (%)
 71:        Time:        0.004        0.002      194.8
 71:                  (ns/day)    (hour/ns)
-71: Performance:      762.261        0.031
+71: Performance:      812.422        0.030
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 71: 
@@ -282534,18 +282839,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 18 % of the run time was spent in pair search,
+71: NOTE: 23 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      192.0
+71:        Time:        0.002        0.001      193.1
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1772.323        0.014
+71: Performance:     1614.835        0.015
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (20 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (19 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]:
@@ -282605,9 +282910,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      194.4
+71:        Time:        0.004        0.002      194.9
 71:                  (ns/day)    (hour/ns)
-71: Performance:      771.617        0.031
+71: Performance:      794.096        0.030
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 71: 
@@ -282623,18 +282928,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 18 % of the run time was spent in pair search,
+71: NOTE: 20 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      190.9
+71:        Time:        0.002        0.001      191.8
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1780.004        0.013
+71: Performance:     1798.713        0.013
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (20 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (19 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]:
@@ -282694,9 +282999,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      194.8
+71:        Time:        0.004        0.002      194.9
 71:                  (ns/day)    (hour/ns)
-71: Performance:      772.391        0.031
+71: Performance:      805.096        0.030
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 71: 
@@ -282712,18 +283017,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 21 % of the run time was spent in pair search,
+71: NOTE: 18 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      192.4
+71:        Time:        0.001        0.001      192.5
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1780.518        0.013
+71: Performance:     1904.357        0.013
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (20 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (19 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]:
@@ -282783,9 +283088,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      194.6
+71:        Time:        0.004        0.002      195.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:      786.894        0.030
+71: Performance:      786.995        0.030
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 71: 
@@ -282801,18 +283106,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 21 % of the run time was spent in pair search,
+71: NOTE: 18 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      191.9
+71:        Time:        0.001        0.001      192.9
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1729.047        0.014
+71: Performance:     1907.305        0.013
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (20 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (19 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]:
@@ -282872,9 +283177,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      194.9
+71:        Time:        0.003        0.002      194.8
 71:                  (ns/day)    (hour/ns)
-71: Performance:      747.554        0.032
+71: Performance:      822.180        0.029
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 71: 
@@ -282890,18 +283195,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 20 % of the run time was spent in pair search,
+71: NOTE: 18 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      192.0
+71:        Time:        0.002        0.001      191.6
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1822.661        0.013
+71: Performance:     1867.979        0.013
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (20 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (19 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]:
@@ -282961,9 +283266,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.003        0.002      194.5
+71:        Time:        0.003        0.002      194.6
 71:                  (ns/day)    (hour/ns)
-71: Performance:      841.611        0.029
+71: Performance:      817.272        0.029
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 71: 
@@ -282979,18 +283284,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 19 % of the run time was spent in pair search,
+71: NOTE: 18 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      191.2
+71:        Time:        0.002        0.001      192.4
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1861.207        0.013
+71: Performance:     1878.230        0.013
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (20 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (19 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]:
@@ -283052,7 +283357,7 @@
 71:                Core t (s)   Wall t (s)        (%)
 71:        Time:        0.004        0.002      194.7
 71:                  (ns/day)    (hour/ns)
-71: Performance:      768.633        0.031
+71: Performance:      799.766        0.030
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 71: 
@@ -283068,18 +283373,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 20 % of the run time was spent in pair search,
+71: NOTE: 17 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      191.7
+71:        Time:        0.001        0.001      192.7
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1744.222        0.014
+71: Performance:     1896.735        0.013
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (20 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (19 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]:
@@ -283139,9 +283444,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      194.8
+71:        Time:        0.003        0.002      194.6
 71:                  (ns/day)    (hour/ns)
-71: Performance:      794.505        0.030
+71: Performance:      826.149        0.029
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 71: 
@@ -283157,18 +283462,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 19 % of the run time was spent in pair search,
+71: NOTE: 18 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      191.3
+71:        Time:        0.002        0.001      192.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1752.160        0.014
+71: Performance:     1818.894        0.013
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (20 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (19 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]:
@@ -283228,9 +283533,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.003        0.002      194.4
+71:        Time:        0.003        0.002      194.6
 71:                  (ns/day)    (hour/ns)
-71: Performance:      830.493        0.029
+71: Performance:      839.776        0.029
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 71: 
@@ -283246,18 +283551,18 @@
 71: 
 71: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 71: 
-71: NOTE: 20 % of the run time was spent in pair search,
+71: NOTE: 21 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      191.6
+71:        Time:        0.002        0.001      192.3
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1846.701        0.013
+71: Performance:     1768.253        0.014
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (20 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (19 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]:
@@ -283317,9 +283622,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      194.6
+71:        Time:        0.004        0.002      194.9
 71:                  (ns/day)    (hour/ns)
-71: Performance:      797.178        0.030
+71: Performance:      814.786        0.029
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 71: 
@@ -283339,14 +283644,14 @@
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      191.4
+71:        Time:        0.001        0.001      192.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1812.472        0.013
+71: Performance:     1886.281        0.013
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (20 ms)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (19 ms)
 71: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]:
@@ -283406,9 +283711,9 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.004        0.002      194.7
+71:        Time:        0.003        0.002      194.7
 71:                  (ns/day)    (hour/ns)
-71: Performance:      796.560        0.030
+71: Performance:      827.370        0.029
 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863
 71: 
@@ -283428,20 +283733,20 @@
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.001      191.1
+71:        Time:        0.002        0.001      191.7
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1862.332        0.013
+71: Performance:     1873.660        0.013
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file
 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file
 71: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 71: 
-71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (20 ms)
-71: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (524 ms total)
+71: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (19 ms)
+71: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (505 ms total)
 71: 
 71: [----------] Global test environment tear-down
-71: [==========] 46 tests from 3 test suites ran. (1351 ms total)
+71: [==========] 46 tests from 3 test suites ran. (1310 ms total)
 71: [  PASSED  ] 46 tests.
-71/91 Test #71: MdrunNonIntegratorTests ......................   Passed    1.44 sec
+71/91 Test #71: MdrunNonIntegratorTests ......................   Passed    1.40 sec
 test 72
       Start 72: MdrunTpiTests
 
@@ -283478,7 +283783,7 @@
 72: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 72: 
 72: This run will generate roughly 0 Mb of data
-72: [       OK ] Simple/TpiTest.ReproducesOutput/0 (194 ms)
+72: [       OK ] Simple/TpiTest.ReproducesOutput/0 (184 ms)
 72: [ RUN      ] Simple/TpiTest.ReproducesOutput/1
 72: Generating 1-4 interactions: fudge = 0.5
 72: Number of degrees of freedom in T-Coupling group System is 1308.00
@@ -283506,13 +283811,13 @@
 72: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 72: 
 72: This run will generate roughly 0 Mb of data
-72: [       OK ] Simple/TpiTest.ReproducesOutput/1 (156 ms)
-72: [----------] 2 tests from Simple/TpiTest (350 ms total)
+72: [       OK ] Simple/TpiTest.ReproducesOutput/1 (145 ms)
+72: [----------] 2 tests from Simple/TpiTest (330 ms total)
 72: 
 72: [----------] Global test environment tear-down
-72: [==========] 2 tests from 1 test suite ran. (357 ms total)
+72: [==========] 2 tests from 1 test suite ran. (336 ms total)
 72: [  PASSED  ] 2 tests.
-72/91 Test #72: MdrunTpiTests ................................   Passed    0.45 sec
+72/91 Test #72: MdrunTpiTests ................................   Passed    0.43 sec
 test 73
       Start 73: MdrunMpiTests
 
@@ -283528,7 +283833,7 @@
 73:   For a correct single-point energy evaluation with nsteps = 0, use
 73:   continuation = yes to avoid constraining the input coordinates.
 73: 
-73: Setting the LD random seed to -33574971
+73: Setting the LD random seed to -4311053
 73: Generating 1-4 interactions: fudge = 0.5
 73: 
 73: Generated 10 of the 10 non-bonded parameter combinations
@@ -283568,26 +283873,26 @@
 73: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 73: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 73: 
-73: NOTE: 11 % of the run time was spent in domain decomposition,
-73:       5 % of the run time was spent in pair search,
+73: NOTE: 14 % of the run time was spent in domain decomposition,
+73:       8 % of the run time was spent in pair search,
 73:       you might want to increase nstlist (this has no effect on accuracy)
 73: 
-73: NOTE: 13 % of the run time was spent communicating energies,
+73: NOTE: 7 % of the run time was spent communicating energies,
 73:       you might want to increase some nst* mdp options
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.002        0.001      377.0
+73:        Time:        0.002        0.001      374.0
 73:                  (ns/day)    (hour/ns)
-73: Performance:      147.013        0.163
+73: Performance:      157.082        0.153
 73: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file
-73: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] MimicTest.OneQuantumMol (11 ms)
+73: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] MimicTest.OneQuantumMol (12 ms)
 73: [ RUN      ] MimicTest.AllQuantumMol
 73: 
 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]:
 73:   For a correct single-point energy evaluation with nsteps = 0, use
 73:   continuation = yes to avoid constraining the input coordinates.
 73: 
-73: Setting the LD random seed to -702545929
+73: Setting the LD random seed to -952115457
 73: Generating 1-4 interactions: fudge = 0.5
 73: 
 73: Generated 10 of the 10 non-bonded parameter combinations
@@ -283628,32 +283933,32 @@
 73: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 73: 
 73: NOTE: 16 % of the run time was spent in domain decomposition,
-73:       9 % of the run time was spent in pair search,
+73:       8 % of the run time was spent in pair search,
 73:       you might want to increase nstlist (this has no effect on accuracy)
 73: 
-73: NOTE: 8 % of the run time was spent communicating energies,
+73: NOTE: 7 % of the run time was spent communicating energies,
 73:       you might want to increase some nst* mdp options
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.001        0.000      369.2
+73:        Time:        0.002        0.000      370.6
 73:                  (ns/day)    (hour/ns)
-73: Performance:      253.418        0.095
+73: Performance:      191.385        0.125
 73: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file
-73: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] MimicTest.AllQuantumMol (8 ms)
+73: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] MimicTest.AllQuantumMol (10 ms)
 73: [ RUN      ] MimicTest.TwoQuantumMol
 73: 
 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]:
 73:   For a correct single-point energy evaluation with nsteps = 0, use
 73:   continuation = yes to avoid constraining the input coordinates.
 73: 
-73: Setting the LD random seed to -1108250626
+73: Setting the LD random seed to -1074122787
+73: Generating 1-4 interactions: fudge = 0.5
 73: 
 73: Generated 10 of the 10 non-bonded parameter combinations
 73: 
 73: Generated 10 of the 10 1-4 parameter combinations
 73: 
 73: Excluding 2 bonded neighbours molecule type 'SOL'
-73: Generating 1-4 interactions: fudge = 0.5
 73: Number of degrees of freedom in T-Coupling group rest is 21.00
 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 73: 
@@ -283686,29 +283991,29 @@
 73: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 73: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 73: 
-73: NOTE: 15 % of the run time was spent in domain decomposition,
+73: NOTE: 16 % of the run time was spent in domain decomposition,
 73:       8 % of the run time was spent in pair search,
 73:       you might want to increase nstlist (this has no effect on accuracy)
 73: 
-73: NOTE: 7 % of the run time was spent communicating energies,
+73: NOTE: 6 % of the run time was spent communicating energies,
 73:       you might want to increase some nst* mdp options
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.001        0.000      370.6
+73:        Time:        0.001        0.000      371.4
 73:                  (ns/day)    (hour/ns)
-73: Performance:      225.787        0.106
+73: Performance:      219.363        0.109
 73: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file
-73: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] MimicTest.TwoQuantumMol (7 ms)
+73: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] MimicTest.TwoQuantumMol (10 ms)
 73: [ RUN      ] MimicTest.BondCuts
 73: 
 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]:
 73:   For a correct single-point energy evaluation with nsteps = 0, use
 73:   continuation = yes to avoid constraining the input coordinates.
 73: 
-73: Setting the LD random seed to -33654916
+73: Setting the LD random seed to -72777965
+73: Generating 1-4 interactions: fudge = 0.5
 73: 
 73: Generated 2211 of the 2211 non-bonded parameter combinations
-73: Generating 1-4 interactions: fudge = 0.5
 73: 
 73: Generated 2211 of the 2211 1-4 parameter combinations
 73: 
@@ -283723,6 +284028,12 @@
 73: 
 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K
 73: 
+73: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm
+73: 
+73: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm
+73: 
+73: Note that mdrun will redetermine rlist based on the actual pair-list setup
+73: 
 73: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]:
 73:   You are using a plain Coulomb cut-off, which might produce artifacts.
 73:   You might want to consider using PME electrostatics.
@@ -283731,12 +284042,6 @@
 73: 
 73: There were 3 NOTEs
 73: 
-73: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm
-73: 
-73: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm
-73: 
-73: Note that mdrun will redetermine rlist based on the actual pair-list setup
-73: 
 73: This run will generate roughly 0 Mb of data
 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 73: Can not increase nstlist because an NVE ensemble is used
@@ -283754,19 +284059,19 @@
 73: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 73: 
 73: NOTE: 13 % of the run time was spent in domain decomposition,
-73:       9 % of the run time was spent in pair search,
+73:       8 % of the run time was spent in pair search,
 73:       you might want to increase nstlist (this has no effect on accuracy)
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.002        0.000      378.4
+73:        Time:        0.002        0.001      379.0
 73:                  (ns/day)    (hour/ns)
-73: Performance:      189.385        0.127
+73: Performance:      171.099        0.140
 73: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file
-73: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] MimicTest.BondCuts (20 ms)
-73: [----------] 4 tests from MimicTest (48 ms total)
+73: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] MimicTest.BondCuts (18 ms)
+73: [----------] 4 tests from MimicTest (52 ms total)
 73: 
 73: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest
-73: Setting the LD random seed to -10502817
+73: Setting the LD random seed to 1877368826
 73: Generating 1-4 interactions: fudge = 0.5
 73: 
 73: Generated 3 of the 3 non-bonded parameter combinations
@@ -283785,7 +284090,7 @@
 73: There was 1 NOTE
 73: 
 73: This run will generate roughly 0 Mb of data
-73: Setting the LD random seed to 2046772959
+73: Setting the LD random seed to -277094401
 73: Generating 1-4 interactions: fudge = 0.5
 73: 
 73: Generated 3 of the 3 non-bonded parameter combinations
@@ -283804,7 +284109,7 @@
 73: Note that mdrun will redetermine rlist based on the actual pair-list setup
 73: 
 73: This run will generate roughly 0 Mb of data
-73: Setting the LD random seed to -156422201
+73: Setting the LD random seed to -689091212
 73: Generating 1-4 interactions: fudge = 0.5
 73: 
 73: Generated 3 of the 3 non-bonded parameter combinations
@@ -283824,6 +284129,10 @@
 73: Calculating fourier grid dimensions for X Y Z
 73: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108
 73: 
+73: Estimate for the relative computational load of the PME mesh part: 1.00
+73: 
+73: This run will generate roughly 0 Mb of data
+73: 
 73: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]:
 73:   The optimal PME mesh load for parallel simulations is below 0.5
 73:   and for highly parallel simulations between 0.25 and 0.33,
@@ -283832,11 +284141,7 @@
 73: 
 73: 
 73: There were 2 NOTEs
-73: 
-73: Estimate for the relative computational load of the PME mesh part: 1.00
-73: 
-73: This run will generate roughly 0 Mb of data
-73: Setting the LD random seed to -273715265
+73: Setting the LD random seed to 930739803
 73: Generating 1-4 interactions: fudge = 0.5
 73: 
 73: Generated 3 of the 3 non-bonded parameter combinations
@@ -283850,15 +284155,6 @@
 73: 
 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 73: 
-73: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]:
-73:   The optimal PME mesh load for parallel simulations is below 0.5
-73:   and for highly parallel simulations between 0.25 and 0.33,
-73:   for higher performance, increase the cut-off and the PME grid spacing.
-73: 
-73: 
-73: 
-73: There was 1 NOTE
-73: 
 73: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm
 73: 
 73: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm
@@ -283869,6 +284165,15 @@
 73: 
 73: Estimate for the relative computational load of the PME mesh part: 1.00
 73: 
+73: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]:
+73:   The optimal PME mesh load for parallel simulations is below 0.5
+73:   and for highly parallel simulations between 0.25 and 0.33,
+73:   for higher performance, increase the cut-off and the PME grid spacing.
+73: 
+73: 
+73: 
+73: There was 1 NOTE
+73: 
 73: This run will generate roughly 0 Mb of data
 73: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0
 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -283889,8 +284194,8 @@
 73: 
 73: Dynamic load balancing report:
 73:  DLB was off during the run due to low measured imbalance.
-73:  Average load imbalance: 2.0%.
-73:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+73:  Average load imbalance: 2.1%.
+73:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
 73:  Part of the total run time spent waiting due to load imbalance: 1.0%.
 73: 
 73: 
@@ -283898,9 +284203,9 @@
 73:       you might want to increase some nst* mdp options
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.009        0.002      390.8
+73:        Time:        0.008        0.002      391.5
 73:                  (ns/day)    (hour/ns)
-73: Performance:      783.541        0.031
+73: Performance:      879.074        0.027
 73: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms)
 73: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1
 73: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms)
@@ -283923,14 +284228,14 @@
 73: 
 73: Writing final coordinates.
 73: 
-73: NOTE: 28 % of the run time was spent communicating energies,
+73: NOTE: 22 % of the run time was spent communicating energies,
 73:       you might want to increase some nst* mdp options
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.006        0.002      386.5
+73:        Time:        0.004        0.001      378.4
 73:                  (ns/day)    (hour/ns)
-73: Performance:     1164.788        0.021
-73: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (7 ms)
+73: Performance:     1840.867        0.013
+73: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms)
 73: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1
 73: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms)
 73: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
@@ -283953,17 +284258,18 @@
 73: 
 73: 
 73: Dynamic load balancing report:
-73:  DLB was off during the run due to low measured imbalance.
-73:  Average load imbalance: 1.2%.
-73:  The balanceable part of the MD step is 33%, load imbalance is computed from this.
-73:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+73:  DLB was turned on during the run due to measured imbalance.
+73:  Average load imbalance: 8.2%.
+73:  The balanceable part of the MD step is 25%, load imbalance is computed from this.
+73:  Part of the total run time spent waiting due to load imbalance: 2.1%.
+73:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 73: 
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.842        0.211      399.9
+73:        Time:        1.396        0.349      399.9
 73:                  (ns/day)    (hour/ns)
-73: Performance:        8.615        2.786
-73: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (10656 ms)
+73: Performance:        5.197        4.618
+73: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (15648 ms)
 73: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1
 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 73: Can not increase nstlist because an NVE ensemble is used
@@ -283981,19 +284287,19 @@
 73: Writing final coordinates.
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.520        0.130      399.6
+73:        Time:        0.751        0.188      399.5
 73:                  (ns/day)    (hour/ns)
-73: Performance:       13.951        1.720
+73: Performance:        9.653        2.486
+73: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (8335 ms)
+73: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2
+73: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms)
+73: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0
 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 73: Changing nstlist from 10 to 100, rlist from 1 to 1
 73: 
 73: Using 2 MPI processes
 73: Using 2 OpenMP threads per MPI process
 73: 
-73: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5512 ms)
-73: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2
-73: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms)
-73: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0
 73: 
 73: NOTE: The number of threads is not equal to the number of (logical) cpus
 73:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -284005,16 +284311,16 @@
 73: Writing final coordinates.
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.787        0.197      399.9
+73:        Time:        0.780        0.195      399.8
 73:                  (ns/day)    (hour/ns)
-73: Performance:        9.220        2.603
+73: Performance:        9.299        2.581
 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 73: Changing nstlist from 10 to 100, rlist from 1 to 1
 73: 
 73: Using 2 MPI processes
 73: Using 2 OpenMP threads per MPI process
 73: 
-73: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (217 ms)
+73: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (216 ms)
 73: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1
 73: 
 73: NOTE: The number of threads is not equal to the number of (logical) cpus
@@ -284027,16 +284333,16 @@
 73: Writing final coordinates.
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.497        0.124      399.6
+73:        Time:        1.127        0.290      388.9
 73:                  (ns/day)    (hour/ns)
-73: Performance:       14.597        1.644
-73: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (146 ms)
+73: Performance:        6.262        3.833
+73: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (369 ms)
 73: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
 73: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms)
-73: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (16547 ms total)
+73: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (24602 ms total)
 73: 
 73: [----------] Global test environment tear-down
-73: [==========] 16 tests from 2 test suites ran. (16624 ms total)
+73: [==========] 16 tests from 2 test suites ran. (24689 ms total)
 73: [  PASSED  ] 10 tests.
 73: [  SKIPPED ] 6 tests, listed below:
 73: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1
@@ -284045,7 +284351,7 @@
 73: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
 73: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2
 73: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
-73/91 Test #73: MdrunMpiTests ................................   Passed   16.89 sec
+73/91 Test #73: MdrunMpiTests ................................   Passed   24.92 sec
 test 74
       Start 74: MdrunMultiSimTests
 
@@ -284057,25 +284363,29 @@
 74: [----------] 4 tests from InNvt/MultiSimTest
 74: [ RUN      ] InNvt/MultiSimTest.ExitsNormally/0
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
+74: Generating 1-4 interactions: fudge = 0.5
+74: Number of degrees of freedom in T-Coupling group System is 9.00
+74: 
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
+74:   You are using a plain Coulomb cut-off, which might produce artifacts.
+74:   You might want to consider using PME electrostatics.
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
-74:   You have set rlist larger than the interaction cut-off, but you also have
-74:   verlet-buffer-tolerance > 0. Will set rlist using
-74:   verlet-buffer-tolerance.
 74: 
 74: 
+74: There were 2 NOTEs
+74: 
 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
@@ -284083,23 +284393,22 @@
 74: Generating 1-4 interactions: fudge = 0.5
 74: Number of degrees of freedom in T-Coupling group System is 9.00
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
 74: 
-74: Setting the LD random seed to -474433618
-74: Setting the LD random seed to 1609725913
-74: Setting the LD random seed to 2125946812
 74: 
-74: Setting the LD random seed to -285300855
+74: There were 2 NOTEs
+74: Setting the LD random seed to -571212360
+74: 
 74: Generated 3 of the 3 non-bonded parameter combinations
 74: 
 74: Generated 3 of the 3 1-4 parameter combinations
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Setting gen_seed to 1590030279
+74: Setting gen_seed to 2074542055
 74: 
 74: Velocities were taken from a Maxwell distribution at 268 K
 74: 
@@ -284112,56 +284421,54 @@
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
 74: This run will generate roughly 0 Mb of data
+74: Setting the LD random seed to 803864444
+74: Setting the LD random seed to -168296453
 74: 
-74: There were 2 NOTEs
-74: Generating 1-4 interactions: fudge = 0.5
-74: Number of degrees of freedom in T-Coupling group System is 9.00
+74: Generated 3 of the 3 non-bonded parameter combinations
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
-74:   You are using a plain Coulomb cut-off, which might produce artifacts.
-74:   You might want to consider using PME electrostatics.
+74: Generated 3 of the 3 1-4 parameter combinations
 74: 
+74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
+74: Setting gen_seed to 788004587
 74: 
-74: There were 2 NOTEs
-74: Generating 1-4 interactions: fudge = 0.5
-74: Number of degrees of freedom in T-Coupling group System is 9.00
+74: Velocities were taken from a Maxwell distribution at 288 K
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
-74:   You are using a plain Coulomb cut-off, which might produce artifacts.
-74:   You might want to consider using PME electrostatics.
+74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
+74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 74: 
+74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 74: 
-74: There were 2 NOTEs
+74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: 
+74: This run will generate roughly 0 Mb of data
 74: Generating 1-4 interactions: fudge = 0.5
 74: Number of degrees of freedom in T-Coupling group System is 9.00
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
 74: 
 74: 
-74: Generated 3 of the 3 non-bonded parameter combinations
-74: 
-74: Generated 3 of the 3 1-4 parameter combinations
-74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
-74: 
-74: Setting gen_seed to -1678850253
+74: There were 2 NOTEs
 74: 
-74: Velocities were taken from a Maxwell distribution at 298 K
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
+74:   You have set rlist larger than the interaction cut-off, but you also have
+74:   verlet-buffer-tolerance > 0. Will set rlist using
+74:   verlet-buffer-tolerance.
 74: 
-74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+74: Generating 1-4 interactions: fudge = 0.5
+74: Number of degrees of freedom in T-Coupling group System is 9.00
 74: 
-74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
+74:   You are using a plain Coulomb cut-off, which might produce artifacts.
+74:   You might want to consider using PME electrostatics.
 74: 
-74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 74: 
-74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
-74: This run will generate roughly 0 Mb of data
+74: There were 2 NOTEs
 74: 
 74: Generated 3 of the 3 non-bonded parameter combinations
 74: 
@@ -284169,9 +284476,9 @@
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Setting gen_seed to 1337573241
+74: Setting gen_seed to -235012363
 74: 
-74: Velocities were taken from a Maxwell distribution at 288 K
+74: Velocities were taken from a Maxwell distribution at 298 K
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
@@ -284182,6 +284489,7 @@
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
 74: This run will generate roughly 0 Mb of data
+74: Setting the LD random seed to 1447746209
 74: 
 74: Generated 3 of the 3 non-bonded parameter combinations
 74: 
@@ -284189,7 +284497,7 @@
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Setting gen_seed to -84544769
+74: Setting gen_seed to -1107656844
 74: 
 74: Velocities were taken from a Maxwell distribution at 278 K
 74: 
@@ -284202,42 +284510,40 @@
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
 74: This run will generate roughly 0 Mb of data
-74: 
-74: There were 2 NOTEs
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 74: 
-74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+74: This is simulation 1 out of 4 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
 74: 
-74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+74: Using 1 MPI process
+74: Using 1 OpenMP thread 
 74: 
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 74: 
-74: This is simulation 2 out of 4 running as a composite GROMACS
+74: This is simulation 3 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
-74: This is simulation 0 out of 4 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
+74: Using 1 OpenMP thread 
 74: 
-74: Using 1 MPI process
-74: This is simulation 1 out of 4 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 74: 
-74: Using 1 MPI process
-74: This is simulation 3 out of 4 running as a composite GROMACS
+74: This is simulation 2 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
 74: Using 1 OpenMP thread 
 74: 
-74: Using 1 OpenMP thread 
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 74: 
-74: Using 1 OpenMP thread 
+74: This is simulation 0 out of 4 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
 74: 
+74: Using 1 MPI process
 74: Using 1 OpenMP thread 
 74: 
 74: 
@@ -284248,6 +284554,8 @@
 74: starting mdrun 'spc2'
 74: 2 steps,      0.0 ps.
 74: 
+74: Writing final coordinates.
+74: 
 74: NOTE: The number of threads is not equal to the number of (logical) cpus
 74:       and the -pin option is set to auto: will not pin threads to cpus.
 74:       This can lead to significant performance degradation.
@@ -284255,6 +284563,8 @@
 74: starting mdrun 'spc2'
 74: 2 steps,      0.0 ps.
 74: 
+74: Writing final coordinates.
+74: 
 74: NOTE: The number of threads is not equal to the number of (logical) cpus
 74:       and the -pin option is set to auto: will not pin threads to cpus.
 74:       This can lead to significant performance degradation.
@@ -284272,36 +284582,39 @@
 74: Writing final coordinates.
 74: 
 74: Writing final coordinates.
-74: 
-74: Writing final coordinates.
-74: 
-74: Writing final coordinates.
-74: [       OK ] InNvt/MultiSimTest.ExitsNormally/0 (241 ms)
+74: [       OK ] InNvt/MultiSimTest.ExitsNormally/0 (62 ms)
 74: [ RUN      ] InNvt/MultiSimTest.ExitsNormally/1
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
-74: Setting the LD random seed to -67108881
-74: 
+74: Generating 1-4 interactions: fudge = 0.5
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
-74: Setting the LD random seed to 1045939962
+74: Generating 1-4 interactions: fudge = 0.5
+74: Setting the LD random seed to -411310370
+74: 
+74: Generated 3 of the 3 non-bonded parameter combinations
+74: 
+74: Generated 3 of the 3 1-4 parameter combinations
+74: 
+74: Excluding 2 bonded neighbours molecule type 'SOL'
+74: Setting the LD random seed to -542318615
 74: 
 74: Generated 3 of the 3 non-bonded parameter combinations
-74: Generating 1-4 interactions: fudge = 0.5
 74: 
 74: Generated 3 of the 3 1-4 parameter combinations
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Setting gen_seed to -77072801
+74: 
+74: Setting gen_seed to -12847113
 74: 
 74: Velocities were taken from a Maxwell distribution at 298 K
 74: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -284323,23 +284636,7 @@
 74: This run will generate roughly 0 Mb of data
 74: 
 74: There were 2 NOTEs
-74: Generating 1-4 interactions: fudge = 0.5
-74: Number of degrees of freedom in T-Coupling group System is 9.00
-74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]:
-74:   You are using a plain Coulomb cut-off, which might produce artifacts.
-74:   You might want to consider using PME electrostatics.
-74: 
-74: 
-74: 
-74: There were 2 NOTEs
-74: Generated 3 of the 3 non-bonded parameter combinations
-74: 
-74: Generated 3 of the 3 1-4 parameter combinations
-74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
-74: 
-74: Setting gen_seed to -83892102
+74: Setting gen_seed to 368172543
 74: 
 74: Velocities were taken from a Maxwell distribution at 278 K
 74: 
@@ -284352,22 +284649,22 @@
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
 74: This run will generate roughly 0 Mb of data
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+74: Number of degrees of freedom in T-Coupling group System is 9.00
+74: 
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]:
+74:   You are using a plain Coulomb cut-off, which might produce artifacts.
+74:   You might want to consider using PME electrostatics.
+74: 
 74: 
+74: 
+74: There were 2 NOTEs
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 74: 
 74: This is simulation 0 out of 2 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 2 MPI processes
-74: This is simulation 1 out of 2 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
-74: 
-74: Using 2 MPI processes
-74: Using 1 OpenMP thread per MPI process
-74: 
 74: Using 1 OpenMP thread per MPI process
 74: 
 74: 
@@ -284378,6 +284675,20 @@
 74: starting mdrun 'spc2'
 74: 2 steps,      0.0 ps.
 74: 
+74: Writing final coordinates.
+74: 
+74: NOTE: 33 % of the run time was spent communicating energies,
+74:       you might want to increase some nst* mdp options
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+74: 
+74: This is simulation 1 out of 2 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
+74: 
+74: Using 2 MPI processes
+74: Using 1 OpenMP thread per MPI process
+74: 
+74: 
 74: NOTE: The number of threads is not equal to the number of (logical) cpus
 74:       and the -pin option is set to auto: will not pin threads to cpus.
 74:       This can lead to significant performance degradation.
@@ -284387,90 +284698,66 @@
 74: 
 74: Writing final coordinates.
 74: 
-74: NOTE: 49 % of the run time was spent in domain decomposition,
-74:       0 % of the run time was spent in pair search,
-74:       you might want to increase nstlist (this has no effect on accuracy)
-74: 
-74: Writing final coordinates.
+74: NOTE: 33 % of the run time was spent communicating energies,
+74:       you might want to increase some nst* mdp options
+74: [       OK ] InNvt/MultiSimTest.ExitsNormally/1 (42 ms)
+74: [ RUN      ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0
+74: Setting the LD random seed to 1072033335
+74: Setting the LD random seed to -18975365
 74: 
-74: NOTE: 25 % of the run time was spent in domain decomposition,
-74:       0 % of the run time was spent in pair search,
-74:       you might want to increase nstlist (this has no effect on accuracy)
+74: Generated 3 of the 3 non-bonded parameter combinations
 74: 
-74: NOTE: 40 % of the run time was spent communicating energies,
-74:       you might want to increase some nst* mdp options
+74: Generated 3 of the 3 1-4 parameter combinations
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
-74:   You have set rlist larger than the interaction cut-off, but you also have
-74:   verlet-buffer-tolerance > 0. Will set rlist using
-74:   verlet-buffer-tolerance.
+74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Generating 1-4 interactions: fudge = 0.5
-74: Number of degrees of freedom in T-Coupling group System is 9.00
+74: Setting gen_seed to -337680443
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
-74:   You are using a plain Coulomb cut-off, which might produce artifacts.
-74:   You might want to consider using PME electrostatics.
+74: Velocities were taken from a Maxwell distribution at 288 K
 74: 
+74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
+74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 74: 
-74: There were 2 NOTEs
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 74: 
-74: This is simulation 2 out of 4 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
+74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
-74: Using 1 MPI process
-74: Using 1 OpenMP thread 
+74: This run will generate roughly 0 Mb of data
+74: Setting the LD random seed to 1001389338
 74: 
+74: Generated 3 of the 3 non-bonded parameter combinations
 74: 
-74: NOTE: The number of threads is not equal to the number of (logical) cpus
-74:       and the -pin option is set to auto: will not pin threads to cpus.
-74:       This can lead to significant performance degradation.
-74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 2 steps,      0.0 ps.
+74: Generated 3 of the 3 1-4 parameter combinations
 74: 
-74: Note: The number of steps is not consistent across multi simulations,
-74: but we are proceeding anyway!
+74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
-74:   You have set rlist larger than the interaction cut-off, but you also have
-74:   verlet-buffer-tolerance > 0. Will set rlist using
-74:   verlet-buffer-tolerance.
+74: Setting gen_seed to -57721227
 74: 
-74: Generating 1-4 interactions: fudge = 0.5
-74: Number of degrees of freedom in T-Coupling group System is 9.00
+74: Velocities were taken from a Maxwell distribution at 278 K
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
-74:   You are using a plain Coulomb cut-off, which might produce artifacts.
-74:   You might want to consider using PME electrostatics.
+74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
+74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 74: 
+74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 74: 
-74: There were 2 NOTEs
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
-74: This is simulation 1 out of 4 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
+74: This run will generate roughly 0 Mb of data
 74: 
-74: Using 1 MPI process
-74: Using 1 OpenMP thread 
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
+74:   You have set rlist larger than the interaction cut-off, but you also have
+74:   verlet-buffer-tolerance > 0. Will set rlist using
+74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE: The number of threads is not equal to the number of (logical) cpus
-74:       and the -pin option is set to auto: will not pin threads to cpus.
-74:       This can lead to significant performance degradation.
-74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 1 steps,      0.0 ps.
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
+74:   For a correct single-point energy evaluation with nsteps = 0, use
+74:   continuation = yes to avoid constraining the input coordinates.
 74: 
-74: Note: The number of steps is not consistent across multi simulations,
-74: but we are proceeding anyway!
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
@@ -284478,80 +284765,46 @@
 74: Generating 1-4 interactions: fudge = 0.5
 74: Number of degrees of freedom in T-Coupling group System is 9.00
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
 74: 
 74: 
 74: There were 2 NOTEs
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-74: 
-74: This is simulation 3 out of 4 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
 74: 
-74: Using 1 MPI process
-74: Using 1 OpenMP thread 
-74: 
-74: 
-74: NOTE: The number of threads is not equal to the number of (logical) cpus
-74:       and the -pin option is set to auto: will not pin threads to cpus.
-74:       This can lead to significant performance degradation.
-74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 3 steps,      0.0 ps.
-74: 
-74: Note: The number of steps is not consistent across multi simulations,
-74: but we are proceeding anyway!
-74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
-74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
-74:   For a correct single-point energy evaluation with nsteps = 0, use
-74:   continuation = yes to avoid constraining the input coordinates.
-74: 
 74: Generating 1-4 interactions: fudge = 0.5
 74: Number of degrees of freedom in T-Coupling group System is 9.00
 74: 
-74: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
 74: 
 74: 
-74: There were 3 NOTEs
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-74: 
-74: This is simulation 0 out of 4 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
+74: There were 2 NOTEs
+74: Generating 1-4 interactions: fudge = 0.5
+74: Number of degrees of freedom in T-Coupling group System is 9.00
 74: 
-74: Using 1 MPI process
-74: Using 1 OpenMP thread 
+74: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
+74:   You are using a plain Coulomb cut-off, which might produce artifacts.
+74:   You might want to consider using PME electrostatics.
 74: 
 74: 
-74: NOTE: The number of threads is not equal to the number of (logical) cpus
-74:       and the -pin option is set to auto: will not pin threads to cpus.
-74:       This can lead to significant performance degradation.
-74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 0 steps,      0.0 ps.
 74: 
-74: Note: The number of steps is not consistent across multi simulations,
-74: but we are proceeding anyway!
+74: There were 3 NOTEs
 74: 
-74: NOTE: 16 % of the run time was spent in pair search,
-74:       you might want to increase nstlist (this has no effect on accuracy)
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
+74:   You have set rlist larger than the interaction cut-off, but you also have
+74:   verlet-buffer-tolerance > 0. Will set rlist using
+74:   verlet-buffer-tolerance.
 74: 
-74: Writing final coordinates.
-74: [       OK ] InNvt/MultiSimTest.ExitsNormally/1 (468 ms)
-74: [ RUN      ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0
-74: Setting the LD random seed to -74498
+74: Generating 1-4 interactions: fudge = 0.5
 74: 
 74: Generated 3 of the 3 non-bonded parameter combinations
 74: 
@@ -284559,9 +284812,9 @@
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Setting gen_seed to -71379609
+74: Setting gen_seed to -537919537
 74: 
-74: Velocities were taken from a Maxwell distribution at 288 K
+74: Velocities were taken from a Maxwell distribution at 298 K
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
@@ -284572,7 +284825,7 @@
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
 74: This run will generate roughly 0 Mb of data
-74: Setting the LD random seed to -67503431
+74: Setting the LD random seed to 500677461
 74: 
 74: Generated 3 of the 3 non-bonded parameter combinations
 74: 
@@ -284580,9 +284833,9 @@
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Setting gen_seed to -940703769
+74: Setting gen_seed to -12330017
 74: 
-74: Velocities were taken from a Maxwell distribution at 278 K
+74: Velocities were taken from a Maxwell distribution at 268 K
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
@@ -284593,50 +284846,109 @@
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
 74: This run will generate roughly 0 Mb of data
-74: Setting the LD random seed to -268501505
+74: Number of degrees of freedom in T-Coupling group System is 9.00
 74: 
-74: Generated 3 of the 3 non-bonded parameter combinations
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
+74:   You are using a plain Coulomb cut-off, which might produce artifacts.
+74:   You might want to consider using PME electrostatics.
 74: 
-74: Generated 3 of the 3 1-4 parameter combinations
 74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Setting gen_seed to -2646807
+74: There were 2 NOTEs
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 74: 
-74: Velocities were taken from a Maxwell distribution at 268 K
+74: This is simulation 3 out of 4 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
 74: 
-74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+74: Using 1 MPI process
+74: Using 1 OpenMP thread 
 74: 
-74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 74: 
-74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
+74: NOTE: The number of threads is not equal to the number of (logical) cpus
+74:       and the -pin option is set to auto: will not pin threads to cpus.
+74:       This can lead to significant performance degradation.
+74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+74: starting mdrun 'spc2'
+74: 3 steps,      0.0 ps.
 74: 
-74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: Note: The number of steps is not consistent across multi simulations,
+74: but we are proceeding anyway!
 74: 
-74: This run will generate roughly 0 Mb of data
-74: Setting the LD random seed to 794359611
+74: Writing final coordinates.
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 74: 
-74: Generated 3 of the 3 non-bonded parameter combinations
+74: This is simulation 0 out of 4 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
 74: 
-74: Generated 3 of the 3 1-4 parameter combinations
+74: Using 1 MPI process
+74: Using 1 OpenMP thread 
 74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Setting gen_seed to -805830663
+74: NOTE: The number of threads is not equal to the number of (logical) cpus
+74:       and the -pin option is set to auto: will not pin threads to cpus.
+74:       This can lead to significant performance degradation.
+74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+74: starting mdrun 'spc2'
+74: 0 steps,      0.0 ps.
 74: 
-74: Velocities were taken from a Maxwell distribution at 298 K
+74: Note: The number of steps is not consistent across multi simulations,
+74: but we are proceeding anyway!
 74: 
-74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+74: NOTE: 16 % of the run time was spent in pair search,
+74:       you might want to increase nstlist (this has no effect on accuracy)
 74: 
-74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]:
+74:   You have set rlist larger than the interaction cut-off, but you also have
+74:   verlet-buffer-tolerance > 0. Will set rlist using
+74:   verlet-buffer-tolerance.
 74: 
-74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 74: 
-74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]:
+74:   For a correct single-point energy evaluation with nsteps = 0, use
+74:   continuation = yes to avoid constraining the input coordinates.
 74: 
-74: This run will generate roughly 0 Mb of data
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+74: 
+74: This is simulation 1 out of 4 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
+74: 
+74: Using 1 MPI process
+74: Using 1 OpenMP thread 
+74: 
+74: 
+74: NOTE: The number of threads is not equal to the number of (logical) cpus
+74:       and the -pin option is set to auto: will not pin threads to cpus.
+74:       This can lead to significant performance degradation.
+74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+74: starting mdrun 'spc2'
+74: 1 steps,      0.0 ps.
+74: 
+74: Note: The number of steps is not consistent across multi simulations,
+74: but we are proceeding anyway!
 74: 
 74: Writing final coordinates.
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+74: 
+74: This is simulation 2 out of 4 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
+74: 
+74: Using 1 MPI process
+74: Using 1 OpenMP thread 
+74: 
+74: 
+74: NOTE: The number of threads is not equal to the number of (logical) cpus
+74:       and the -pin option is set to auto: will not pin threads to cpus.
+74:       This can lead to significant performance degradation.
+74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+74: starting mdrun 'spc2'
+74: 2 steps,      0.0 ps.
+74: 
+74: Note: The number of steps is not consistent across multi simulations,
+74: but we are proceeding anyway!
 74: 
 74: Writing final coordinates.
 74: 
@@ -284645,6 +284957,10 @@
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
+74: [       OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (77 ms)
+74: [ RUN      ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1
+74: Setting the LD random seed to -613029937
+74: Setting the LD random seed to -106235971
 74: Generating 1-4 interactions: fudge = 0.5
 74: Number of degrees of freedom in T-Coupling group System is 9.00
 74: 
@@ -284655,17 +284971,6 @@
 74: 
 74: 
 74: There were 2 NOTEs
-74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]:
-74:   You have set rlist larger than the interaction cut-off, but you also have
-74:   verlet-buffer-tolerance > 0. Will set rlist using
-74:   verlet-buffer-tolerance.
-74: 
-74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]:
-74:   For a correct single-point energy evaluation with nsteps = 0, use
-74:   continuation = yes to avoid constraining the input coordinates.
-74: 
 74: Generating 1-4 interactions: fudge = 0.5
 74: Number of degrees of freedom in T-Coupling group System is 9.00
 74: 
@@ -284676,9 +284981,6 @@
 74: 
 74: 
 74: There were 3 NOTEs
-74: [       OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (13 ms)
-74: [ RUN      ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1
-74: Setting the LD random seed to -1075585
 74: 
 74: Generated 3 of the 3 non-bonded parameter combinations
 74: 
@@ -284686,9 +284988,9 @@
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Setting gen_seed to -35913737
+74: Setting gen_seed to -275104769
 74: 
-74: Velocities were taken from a Maxwell distribution at 298 K
+74: Velocities were taken from a Maxwell distribution at 278 K
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
@@ -284699,7 +285001,6 @@
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
 74: This run will generate roughly 0 Mb of data
-74: Setting the LD random seed to -35707721
 74: 
 74: Generated 3 of the 3 non-bonded parameter combinations
 74: 
@@ -284707,9 +285008,9 @@
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Setting gen_seed to -1897172049
+74: Setting gen_seed to -4874533
 74: 
-74: Velocities were taken from a Maxwell distribution at 278 K
+74: Velocities were taken from a Maxwell distribution at 298 K
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
@@ -284742,7 +285043,7 @@
 74: 
 74: Writing final coordinates.
 74: 
-74: NOTE: 33 % of the run time was spent communicating energies,
+74: NOTE: 32 % of the run time was spent communicating energies,
 74:       you might want to increase some nst* mdp options
 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
@@ -284765,18 +285066,18 @@
 74: but we are proceeding anyway!
 74: 
 74: NOTE: 20 % of the run time was spent in domain decomposition,
-74:       11 % of the run time was spent in pair search,
+74:       13 % of the run time was spent in pair search,
 74:       you might want to increase nstlist (this has no effect on accuracy)
 74: 
 74: NOTE: 6 % of the run time was spent communicating energies,
 74:       you might want to increase some nst* mdp options
-74: [       OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (6 ms)
-74: [----------] 4 tests from InNvt/MultiSimTest (883 ms total)
+74: [       OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (43 ms)
+74: [----------] 4 tests from InNvt/MultiSimTest (250 ms total)
 74: 
 74: [----------] 2 tests from InNvt/MultiSimTerminationTest
 74: [ RUN      ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
@@ -284784,7 +285085,7 @@
 74: Generating 1-4 interactions: fudge = 0.5
 74: Number of degrees of freedom in T-Coupling group System is 9.00
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
@@ -284792,7 +285093,13 @@
 74: 
 74: There were 2 NOTEs
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+74:   You have set rlist larger than the interaction cut-off, but you also have
+74:   verlet-buffer-tolerance > 0. Will set rlist using
+74:   verlet-buffer-tolerance.
+74: 
+74: 
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
@@ -284800,7 +285107,7 @@
 74: Generating 1-4 interactions: fudge = 0.5
 74: Number of degrees of freedom in T-Coupling group System is 9.00
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
@@ -284808,22 +285115,34 @@
 74: 
 74: There were 2 NOTEs
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
-74: Generating 1-4 interactions: fudge = 0.5
-74: Number of degrees of freedom in T-Coupling group System is 9.00
+74: Setting the LD random seed to -4297890
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
-74:   You are using a plain Coulomb cut-off, which might produce artifacts.
-74:   You might want to consider using PME electrostatics.
+74: Generated 3 of the 3 non-bonded parameter combinations
+74: 
+74: Generated 3 of the 3 1-4 parameter combinations
 74: 
+74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
+74: Setting gen_seed to -680044546
 74: 
-74: There were 2 NOTEs
-74: Setting the LD random seed to -1403651077
+74: Velocities were taken from a Maxwell distribution at 278 K
+74: 
+74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+74: 
+74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+74: 
+74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
+74: 
+74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: 
+74: This run will generate roughly 0 Mb of data
+74: Setting the LD random seed to -185158663
+74: Setting the LD random seed to -273158979
 74: 
 74: Generated 3 of the 3 non-bonded parameter combinations
 74: 
@@ -284831,7 +285150,7 @@
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Setting gen_seed to -1078990378
+74: Setting gen_seed to -33587797
 74: 
 74: Velocities were taken from a Maxwell distribution at 288 K
 74: 
@@ -284844,7 +285163,7 @@
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
 74: This run will generate roughly 0 Mb of data
-74: Setting the LD random seed to 904838783
+74: Setting the LD random seed to -1082755218
 74: 
 74: Generated 3 of the 3 non-bonded parameter combinations
 74: 
@@ -284852,9 +285171,9 @@
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Setting gen_seed to -912728578
+74: Setting gen_seed to -817943243
 74: 
-74: Velocities were taken from a Maxwell distribution at 278 K
+74: Velocities were taken from a Maxwell distribution at 298 K
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
@@ -284865,7 +285184,6 @@
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
 74: This run will generate roughly 0 Mb of data
-74: Setting the LD random seed to -36716545
 74: 
 74: Generated 3 of the 3 non-bonded parameter combinations
 74: 
@@ -284873,9 +285191,9 @@
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Setting gen_seed to -11281421
+74: Setting gen_seed to 2006138847
 74: 
-74: Velocities were taken from a Maxwell distribution at 298 K
+74: Velocities were taken from a Maxwell distribution at 268 K
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
@@ -284886,12 +285204,16 @@
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
 74: This run will generate roughly 0 Mb of data
+74: Generating 1-4 interactions: fudge = 0.5
+74: Number of degrees of freedom in T-Coupling group System is 9.00
+74: 
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+74:   You are using a plain Coulomb cut-off, which might produce artifacts.
+74:   You might want to consider using PME electrostatics.
+74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
-74:   You have set rlist larger than the interaction cut-off, but you also have
-74:   verlet-buffer-tolerance > 0. Will set rlist using
-74:   verlet-buffer-tolerance.
 74: 
+74: There were 2 NOTEs
 74: Generating 1-4 interactions: fudge = 0.5
 74: Number of degrees of freedom in T-Coupling group System is 9.00
 74: 
@@ -284918,10 +285240,16 @@
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: starting mdrun 'spc2'
 74: 100 steps,      0.1 ps.
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: 
+74: Step 12: Run time exceeded 0.000 hours, will terminate the run within 2 steps
+74: 
+74: NOTE: 16 % of the run time was spent in pair search,
+74:       you might want to increase nstlist (this has no effect on accuracy)
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
 74: 
-74: This is simulation 1 out of 4 running as a composite GROMACS
+74: This is simulation 0 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
@@ -284935,11 +285263,15 @@
 74: starting mdrun 'spc2'
 74: 100 steps,      0.1 ps.
 74: 
-74: Step 13: Run time exceeded 0.000 hours, will terminate the run within 2 steps
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Step 14: Run time exceeded 0.000 hours, will terminate the run within 2 steps
+74: 
+74: NOTE: 11 % of the run time was spent in pair search,
+74:       you might want to increase nstlist (this has no effect on accuracy)
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
 74: 
-74: This is simulation 2 out of 4 running as a composite GROMACS
+74: This is simulation 1 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
@@ -284952,10 +285284,16 @@
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: starting mdrun 'spc2'
 74: 100 steps,      0.1 ps.
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: 
+74: Step 15: Run time exceeded 0.000 hours, will terminate the run within 2 steps
+74: 
+74: NOTE: 10 % of the run time was spent in pair search,
+74:       you might want to increase nstlist (this has no effect on accuracy)
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
 74: 
-74: This is simulation 0 out of 4 running as a composite GROMACS
+74: This is simulation 2 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
@@ -284969,39 +285307,16 @@
 74: starting mdrun 'spc2'
 74: 100 steps,      0.1 ps.
 74: 
-74: Step 15: Run time exceeded 0.000 hours, will terminate the run within 2 steps
-74: 
-74: Step 16: Run time exceeded 0.000 hours, will terminate the run within 2 steps
-74: Setting the LD random seed to 1857857491
-74: 
-74: Generated 3 of the 3 non-bonded parameter combinations
-74: 
-74: Generated 3 of the 3 1-4 parameter combinations
-74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
-74: 
-74: Setting gen_seed to -84167761
-74: 
-74: Velocities were taken from a Maxwell distribution at 268 K
-74: 
-74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-74: 
-74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
-74: 
-74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
-74: 
-74: Note that mdrun will redetermine rlist based on the actual pair-list setup
-74: 
-74: This run will generate roughly 0 Mb of data
+74: Step 14: Run time exceeded 0.000 hours, will terminate the run within 2 steps
 74: 
-74: NOTE: 14 % of the run time was spent in pair search,
+74: NOTE: 11 % of the run time was spent in pair search,
 74:       you might want to increase nstlist (this has no effect on accuracy)
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 74: 
 74: 
-74: This is simulation 0 out of 4 running as a composite GROMACS
+74: This is simulation 2 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
@@ -285013,16 +285328,17 @@
 74:       This can lead to significant performance degradation.
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: starting mdrun 'spc2'
-74: 18 steps,      0.0 ps (continuing from step 16,      0.0 ps).
+74: 17 steps,      0.0 ps (continuing from step 15,      0.0 ps).
 74: 
-74: NOTE: 14 % of the run time was spent in pair search,
-74:       you might want to increase nstlist (this has no effect on accuracy)
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Note: The initial step is not consistent across multi simulations,
+74: but we are proceeding anyway!
+74: 
+74: Writing final coordinates.
 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 74: 
 74: 
-74: This is simulation 1 out of 4 running as a composite GROMACS
+74: This is simulation 0 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
@@ -285034,19 +285350,23 @@
 74:       This can lead to significant performance degradation.
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps (continuing from step 14,      0.0 ps).
+74: 17 steps,      0.0 ps (continuing from step 15,      0.0 ps).
 74: 
 74: Note: The initial step is not consistent across multi simulations,
 74: but we are proceeding anyway!
 74: 
-74: NOTE: 10 % of the run time was spent in pair search,
-74:       you might want to increase nstlist (this has no effect on accuracy)
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Writing final coordinates.
+74: 
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]:
+74:   You have set rlist larger than the interaction cut-off, but you also have
+74:   verlet-buffer-tolerance > 0. Will set rlist using
+74:   verlet-buffer-tolerance.
+74: 
 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 74: 
 74: 
-74: This is simulation 3 out of 4 running as a composite GROMACS
+74: This is simulation 1 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
@@ -285058,15 +285378,17 @@
 74:       This can lead to significant performance degradation.
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: starting mdrun 'spc2'
-74: 19 steps,      0.0 ps (continuing from step 17,      0.0 ps).
+74: 18 steps,      0.0 ps (continuing from step 16,      0.0 ps).
 74: 
-74: Step 14: Run time exceeded 0.000 hours, will terminate the run within 2 steps
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Note: The initial step is not consistent across multi simulations,
+74: but we are proceeding anyway!
+74: 
+74: Writing final coordinates.
 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
 74: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812
 74: 
 74: 
-74: This is simulation 2 out of 4 running as a composite GROMACS
+74: This is simulation 3 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
@@ -285078,65 +285400,36 @@
 74:       This can lead to significant performance degradation.
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: starting mdrun 'spc2'
-74: 17 steps,      0.0 ps (continuing from step 15,      0.0 ps).
-74: 
-74: Note: The initial step is not consistent across multi simulations,
-74: but we are proceeding anyway!
-74: 
-74: Writing final coordinates.
-74: 
-74: Writing final coordinates.
-74: 
-74: Note: The initial step is not consistent across multi simulations,
-74: but we are proceeding anyway!
-74: 
-74: Writing final coordinates.
+74: 15 steps,      0.0 ps (continuing from step 13,      0.0 ps).
 74: 
 74: Note: The initial step is not consistent across multi simulations,
 74: but we are proceeding anyway!
 74: 
 74: Writing final coordinates.
-74: [       OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (17 ms)
+74: [       OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (45 ms)
 74: [ RUN      ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1
+74: Setting the LD random seed to 2147081311
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]:
-74:   You have set rlist larger than the interaction cut-off, but you also have
-74:   verlet-buffer-tolerance > 0. Will set rlist using
-74:   verlet-buffer-tolerance.
-74: 
-74: Generating 1-4 interactions: fudge = 0.5
-74: Number of degrees of freedom in T-Coupling group System is 9.00
-74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]:
-74:   You are using a plain Coulomb cut-off, which might produce artifacts.
-74:   You might want to consider using PME electrostatics.
-74: 
-74: 
+74: Generated 3 of the 3 non-bonded parameter combinations
 74: 
-74: There were 2 NOTEs
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Generated 3 of the 3 1-4 parameter combinations
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]:
-74:   You have set rlist larger than the interaction cut-off, but you also have
-74:   verlet-buffer-tolerance > 0. Will set rlist using
-74:   verlet-buffer-tolerance.
+74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Generating 1-4 interactions: fudge = 0.5
-74: Number of degrees of freedom in T-Coupling group System is 9.00
+74: Setting gen_seed to -1713386705
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]:
-74:   You are using a plain Coulomb cut-off, which might produce artifacts.
-74:   You might want to consider using PME electrostatics.
+74: Velocities were taken from a Maxwell distribution at 298 K
 74: 
+74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
+74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 74: 
-74: There were 2 NOTEs
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
+74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 74: 
-74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
+74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
-74: Setting the LD random seed to -55329569
+74: This run will generate roughly 0 Mb of data
+74: Setting the LD random seed to -998580225
 74: 
 74: Generated 3 of the 3 non-bonded parameter combinations
 74: 
@@ -285144,7 +285437,7 @@
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Setting gen_seed to 1744776702
+74: Setting gen_seed to -52495381
 74: 
 74: Velocities were taken from a Maxwell distribution at 278 K
 74: 
@@ -285157,28 +285450,36 @@
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
 74: This run will generate roughly 0 Mb of data
-74: Setting the LD random seed to -4731756
+74: Generating 1-4 interactions: fudge = 0.5
+74: Number of degrees of freedom in T-Coupling group System is 9.00
 74: 
-74: Generated 3 of the 3 non-bonded parameter combinations
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]:
+74:   You are using a plain Coulomb cut-off, which might produce artifacts.
+74:   You might want to consider using PME electrostatics.
 74: 
-74: Generated 3 of the 3 1-4 parameter combinations
 74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Setting gen_seed to -4473001
+74: There were 2 NOTEs
 74: 
-74: Velocities were taken from a Maxwell distribution at 298 K
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]:
+74:   You have set rlist larger than the interaction cut-off, but you also have
+74:   verlet-buffer-tolerance > 0. Will set rlist using
+74:   verlet-buffer-tolerance.
 74: 
-74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+74: Generating 1-4 interactions: fudge = 0.5
+74: Number of degrees of freedom in T-Coupling group System is 9.00
 74: 
-74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]:
+74:   You are using a plain Coulomb cut-off, which might produce artifacts.
+74:   You might want to consider using PME electrostatics.
 74: 
-74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 74: 
-74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
-74: This run will generate roughly 0 Mb of data
-74: This is simulation 0 out of 2 running as a composite GROMACS
+74: There were 2 NOTEs
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
+74: 
+74: This is simulation 1 out of 2 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 2 MPI processes
@@ -285197,29 +285498,37 @@
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 8.5%.
+74:  Average load imbalance: 7.0%.
 74:  The balanceable part of the MD step is 7%, load imbalance is computed from this.
-74:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+74:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 74: 
 74: 
-74: NOTE: 24 % of the run time was spent in domain decomposition,
+74: NOTE: 25 % of the run time was spent in domain decomposition,
 74:       5 % of the run time was spent in pair search,
 74:       you might want to increase nstlist (this has no effect on accuracy)
 74: 
-74: NOTE: 25 % of the run time was spent communicating energies,
+74: NOTE: 24 % of the run time was spent communicating energies,
 74:       you might want to increase some nst* mdp options
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 74: 
 74: 
-74: This is simulation 0 out of 2 running as a composite GROMACS
+74: This is simulation 1 out of 2 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 2 MPI processes
 74: Using 1 OpenMP thread per MPI process
 74: 
-74: This is simulation 1 out of 2 running as a composite GROMACS
+74: 
+74: NOTE: The number of threads is not equal to the number of (logical) cpus
+74:       and the -pin option is set to auto: will not pin threads to cpus.
+74:       This can lead to significant performance degradation.
+74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
+74: 
+74: This is simulation 0 out of 2 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 2 MPI processes
@@ -285233,28 +285542,28 @@
 74: starting mdrun 'spc2'
 74: 100 steps,      0.1 ps.
 74: 
-74: Step 6: Run time exceeded 0.000 hours, will terminate the run within 2 steps
+74: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps
 74: 
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 4.8%.
-74:  The balanceable part of the MD step is 8%, load imbalance is computed from this.
-74:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+74:  Average load imbalance: 9.2%.
+74:  The balanceable part of the MD step is 7%, load imbalance is computed from this.
+74:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 74: 
 74: 
-74: NOTE: 24 % of the run time was spent in domain decomposition,
+74: NOTE: 23 % of the run time was spent in domain decomposition,
 74:       5 % of the run time was spent in pair search,
 74:       you might want to increase nstlist (this has no effect on accuracy)
 74: 
-74: NOTE: 24 % of the run time was spent communicating energies,
+74: NOTE: 25 % of the run time was spent communicating energies,
 74:       you might want to increase some nst* mdp options
-74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 74: 
 74: 
-74: This is simulation 1 out of 2 running as a composite GROMACS
+74: This is simulation 0 out of 2 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 2 MPI processes
@@ -285266,31 +285575,32 @@
 74:       This can lead to significant performance degradation.
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: starting mdrun 'spc2'
-74: 9 steps,      0.0 ps (continuing from step 7,      0.0 ps).
+74: 8 steps,      0.0 ps (continuing from step 6,      0.0 ps).
+74: 
+74: Note: The initial step is not consistent across multi simulations,
+74: but we are proceeding anyway!
 74: 
 74: Writing final coordinates.
 74: 
-74: NOTE: 37 % of the run time was spent communicating energies,
+74: NOTE: 8 % of the run time was spent communicating energies,
 74:       you might want to increase some nst* mdp options
-74: 
-74: NOTE: The number of threads is not equal to the number of (logical) cpus
-74:       and the -pin option is set to auto: will not pin threads to cpus.
-74:       This can lead to significant performance degradation.
-74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: starting mdrun 'spc2'
 74: 9 steps,      0.0 ps (continuing from step 7,      0.0 ps).
 74: 
+74: Note: The initial step is not consistent across multi simulations,
+74: but we are proceeding anyway!
+74: 
 74: Writing final coordinates.
 74: 
-74: NOTE: 37 % of the run time was spent communicating energies,
+74: NOTE: 35 % of the run time was spent communicating energies,
 74:       you might want to increase some nst* mdp options
-74: [       OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (16 ms)
-74: [----------] 2 tests from InNvt/MultiSimTerminationTest (41 ms total)
+74: [       OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (64 ms)
+74: [----------] 2 tests from InNvt/MultiSimTerminationTest (115 ms total)
 74: 
 74: [----------] Global test environment tear-down
-74: [==========] 6 tests from 2 test suites ran. (1008 ms total)
+74: [==========] 6 tests from 2 test suites ran. (415 ms total)
 74: [  PASSED  ] 6 tests.
-74/91 Test #74: MdrunMultiSimTests ...........................   Passed    1.38 sec
+74/91 Test #74: MdrunMultiSimTests ...........................   Passed    0.97 sec
 test 75
       Start 75: MdrunMultiSimReplexTests
 
@@ -285302,26 +285612,27 @@
 75: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest
 75: [ RUN      ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0
 75: 
-75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
+75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
 75:   You have set rlist larger than the interaction cut-off, but you also have
 75:   verlet-buffer-tolerance > 0. Will set rlist using
 75:   verlet-buffer-tolerance.
 75: 
+75: Generating 1-4 interactions: fudge = 0.5
+75: Number of degrees of freedom in T-Coupling group System is 9.00
+75: 
+75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
+75:   You are using a plain Coulomb cut-off, which might produce artifacts.
+75:   You might want to consider using PME electrostatics.
+75: 
 75: 
-75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
-75:   You have set rlist larger than the interaction cut-off, but you also have
-75:   verlet-buffer-tolerance > 0. Will set rlist using
-75:   verlet-buffer-tolerance.
 75: 
+75: There were 2 NOTEs
 75: 
 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
 75:   You have set rlist larger than the interaction cut-off, but you also have
 75:   verlet-buffer-tolerance > 0. Will set rlist using
 75:   verlet-buffer-tolerance.
 75: 
-75: Setting the LD random seed to 2087697695
-75: Setting the LD random seed to -1073743954
-75: Setting the LD random seed to -109248590
 75: Generating 1-4 interactions: fudge = 0.5
 75: Number of degrees of freedom in T-Coupling group System is 9.00
 75: 
@@ -285332,20 +285643,16 @@
 75: 
 75: 
 75: There were 2 NOTEs
-75: Generating 1-4 interactions: fudge = 0.5
-75: Number of degrees of freedom in T-Coupling group System is 9.00
-75: 
-75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
-75:   You are using a plain Coulomb cut-off, which might produce artifacts.
-75:   You might want to consider using PME electrostatics.
-75: 
 75: 
+75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
+75:   You have set rlist larger than the interaction cut-off, but you also have
+75:   verlet-buffer-tolerance > 0. Will set rlist using
+75:   verlet-buffer-tolerance.
 75: 
-75: There were 2 NOTEs
 75: Generating 1-4 interactions: fudge = 0.5
 75: Number of degrees of freedom in T-Coupling group System is 9.00
 75: 
-75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
+75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
 75:   You are using a plain Coulomb cut-off, which might produce artifacts.
 75:   You might want to consider using PME electrostatics.
 75: 
@@ -285353,7 +285660,7 @@
 75: 
 75: There were 2 NOTEs
 75: 
-75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
+75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
 75:   You have set rlist larger than the interaction cut-off, but you also have
 75:   verlet-buffer-tolerance > 0. Will set rlist using
 75:   verlet-buffer-tolerance.
@@ -285361,13 +285668,12 @@
 75: Generating 1-4 interactions: fudge = 0.5
 75: Number of degrees of freedom in T-Coupling group System is 9.00
 75: 
-75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
+75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
 75:   You are using a plain Coulomb cut-off, which might produce artifacts.
 75:   You might want to consider using PME electrostatics.
 75: 
 75: 
-75: 
-75: There were 2 NOTEs
+75: Setting the LD random seed to -21666346
 75: 
 75: Generated 3 of the 3 non-bonded parameter combinations
 75: 
@@ -285375,9 +285681,9 @@
 75: 
 75: Excluding 2 bonded neighbours molecule type 'SOL'
 75: 
-75: Setting gen_seed to 1467342580
+75: Setting gen_seed to -67906627
 75: 
-75: Velocities were taken from a Maxwell distribution at 268 K
+75: Velocities were taken from a Maxwell distribution at 278 K
 75: 
 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 75: 
@@ -285388,6 +285694,7 @@
 75: Note that mdrun will redetermine rlist based on the actual pair-list setup
 75: 
 75: This run will generate roughly 0 Mb of data
+75: Setting the LD random seed to -1090736130
 75: 
 75: Generated 3 of the 3 non-bonded parameter combinations
 75: 
@@ -285395,9 +285702,9 @@
 75: 
 75: Excluding 2 bonded neighbours molecule type 'SOL'
 75: 
-75: Setting gen_seed to -9463874
+75: Setting gen_seed to -827867171
 75: 
-75: Velocities were taken from a Maxwell distribution at 278 K
+75: Velocities were taken from a Maxwell distribution at 268 K
 75: 
 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 75: 
@@ -285408,6 +285715,7 @@
 75: Note that mdrun will redetermine rlist based on the actual pair-list setup
 75: 
 75: This run will generate roughly 0 Mb of data
+75: Setting the LD random seed to -1095902221
 75: 
 75: Generated 3 of the 3 non-bonded parameter combinations
 75: 
@@ -285415,9 +285723,9 @@
 75: 
 75: Excluding 2 bonded neighbours molecule type 'SOL'
 75: 
-75: Setting gen_seed to -2392071
+75: Setting gen_seed to -1108545999
 75: 
-75: Velocities were taken from a Maxwell distribution at 298 K
+75: Velocities were taken from a Maxwell distribution at 288 K
 75: 
 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 75: 
@@ -285428,7 +285736,7 @@
 75: Note that mdrun will redetermine rlist based on the actual pair-list setup
 75: 
 75: This run will generate roughly 0 Mb of data
-75: Setting the LD random seed to -43065354
+75: Setting the LD random seed to -327816194
 75: 
 75: Generated 3 of the 3 non-bonded parameter combinations
 75: 
@@ -285436,9 +285744,9 @@
 75: 
 75: Excluding 2 bonded neighbours molecule type 'SOL'
 75: 
-75: Setting gen_seed to -271238337
+75: Setting gen_seed to -564200017
 75: 
-75: Velocities were taken from a Maxwell distribution at 288 K
+75: Velocities were taken from a Maxwell distribution at 298 K
 75: 
 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 75: 
@@ -285449,13 +285757,42 @@
 75: Note that mdrun will redetermine rlist based on the actual pair-list setup
 75: 
 75: This run will generate roughly 0 Mb of data
+75: 
+75: There were 2 NOTEs
+75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+75: 
 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 75: 
+75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+75: 
+75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+75: 
+75: This is simulation 2 out of 4 running as a composite GROMACS
+75: multi-simulation job. Setup for this simulation:
+75: 
+75: Using 1 MPI process
 75: This is simulation 0 out of 4 running as a composite GROMACS
 75: multi-simulation job. Setup for this simulation:
 75: 
 75: Using 1 MPI process
+75: This is simulation 1 out of 4 running as a composite GROMACS
+75: multi-simulation job. Setup for this simulation:
+75: 
+75: Using 1 MPI process
+75: This is simulation 3 out of 4 running as a composite GROMACS
+75: multi-simulation job. Setup for this simulation:
+75: 
+75: Using 1 MPI process
+75: Using 1 OpenMP thread 
+75: 
+75: Using 1 OpenMP thread 
+75: 
+75: Using 1 OpenMP thread 
+75: 
 75: Using 1 OpenMP thread 
 75: 
 75: 
@@ -285465,15 +285802,8 @@
 75:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 75: starting mdrun 'spc2'
 75: 2 steps,      0.0 ps.
-75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-75: 
-75: This is simulation 3 out of 4 running as a composite GROMACS
-75: multi-simulation job. Setup for this simulation:
-75: 
-75: Using 1 MPI process
-75: Using 1 OpenMP thread 
 75: 
+75: Writing final coordinates.
 75: 
 75: NOTE: The number of threads is not equal to the number of (logical) cpus
 75:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -285481,15 +285811,8 @@
 75:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 75: starting mdrun 'spc2'
 75: 2 steps,      0.0 ps.
-75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-75: 
-75: This is simulation 1 out of 4 running as a composite GROMACS
-75: multi-simulation job. Setup for this simulation:
-75: 
-75: Using 1 MPI process
-75: Using 1 OpenMP thread 
 75: 
+75: Writing final coordinates.
 75: 
 75: NOTE: The number of threads is not equal to the number of (logical) cpus
 75:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -285497,15 +285820,8 @@
 75:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 75: starting mdrun 'spc2'
 75: 2 steps,      0.0 ps.
-75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-75: 
-75: This is simulation 2 out of 4 running as a composite GROMACS
-75: multi-simulation job. Setup for this simulation:
-75: 
-75: Using 1 MPI process
-75: Using 1 OpenMP thread 
 75: 
+75: Writing final coordinates.
 75: 
 75: NOTE: The number of threads is not equal to the number of (logical) cpus
 75:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -285515,12 +285831,14 @@
 75: 2 steps,      0.0 ps.
 75: 
 75: Writing final coordinates.
+75: [       OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (81 ms)
+75: [ RUN      ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1
+75: Setting the LD random seed to 970846195
+75: Setting the LD random seed to 2108485567
+75: Setting the LD random seed to -1285752850
 75: 
-75: Writing final coordinates.
-75: 
-75: Writing final coordinates.
+75: Generated 3 of the 3 non-bonded parameter combinations
 75: 
-75: Writing final coordinates.
 75: 
 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
 75:   You have set rlist larger than the interaction cut-off, but you also have
@@ -285533,49 +285851,47 @@
 75:   and should not be used for new production simulations (in our opinion).
 75:   We recommend using the C-rescale barostat instead.
 75: 
-75: Generating 1-4 interactions: fudge = 0.5
-75: Number of degrees of freedom in T-Coupling group System is 9.00
-75: 
-75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
-75:   You are using a plain Coulomb cut-off, which might produce artifacts.
-75:   You might want to consider using PME electrostatics.
-75: 
-75: 
-75: 
-75: There were 2 NOTEs
-75: 
-75: There was 1 WARNING
-75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-75: 
-75: This is simulation 0 out of 4 running as a composite GROMACS
-75: multi-simulation job. Setup for this simulation:
 75: 
-75: Using 1 MPI process
-75: Using 1 OpenMP thread 
+75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+75:   You have set rlist larger than the interaction cut-off, but you also have
+75:   verlet-buffer-tolerance > 0. Will set rlist using
+75:   verlet-buffer-tolerance.
 75: 
 75: 
-75: NOTE: The number of threads is not equal to the number of (logical) cpus
-75:       and the -pin option is set to auto: will not pin threads to cpus.
-75:       This can lead to significant performance degradation.
-75:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-75: starting mdrun 'spc2'
-75: 2 steps,      0.0 ps.
+75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+75:   The Berendsen barostat does not generate any strictly correct ensemble,
+75:   and should not be used for new production simulations (in our opinion).
+75:   We recommend using the C-rescale barostat instead.
 75: 
-75: Writing final coordinates.
 75: 
-75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
 75:   You have set rlist larger than the interaction cut-off, but you also have
 75:   verlet-buffer-tolerance > 0. Will set rlist using
 75:   verlet-buffer-tolerance.
 75: 
 75: 
-75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
 75:   The Berendsen barostat does not generate any strictly correct ensemble,
 75:   and should not be used for new production simulations (in our opinion).
 75:   We recommend using the C-rescale barostat instead.
 75: 
 75: Generating 1-4 interactions: fudge = 0.5
+75: 
+75: Generated 3 of the 3 non-bonded parameter combinations
+75: 
+75: Generated 3 of the 3 1-4 parameter combinations
+75: 
+75: Excluding 2 bonded neighbours molecule type 'SOL'
+75: 
+75: Generating 1-4 interactions: fudge = 0.5
+75: Generated 3 of the 3 non-bonded parameter combinations
+75: Generating 1-4 interactions: fudge = 0.5
+75: 
+75: 
+75: Setting gen_seed to -273678957
+75: 
+75: Velocities were taken from a Maxwell distribution at 268 K
+75: Generated 3 of the 3 1-4 parameter combinations
 75: Number of degrees of freedom in T-Coupling group System is 9.00
 75: 
 75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
@@ -285587,74 +285903,51 @@
 75: There were 2 NOTEs
 75: 
 75: There was 1 WARNING
-75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-75: 
-75: This is simulation 3 out of 4 running as a composite GROMACS
-75: multi-simulation job. Setup for this simulation:
+75: Number of degrees of freedom in T-Coupling group System is 9.00
 75: 
-75: Using 1 MPI process
-75: Using 1 OpenMP thread 
+75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 75: 
+75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 75: 
-75: NOTE: The number of threads is not equal to the number of (logical) cpus
-75:       and the -pin option is set to auto: will not pin threads to cpus.
-75:       This can lead to significant performance degradation.
-75:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-75: starting mdrun 'spc2'
-75: 2 steps,      0.0 ps.
+75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 75: 
-75: Writing final coordinates.
+75: Note that mdrun will redetermine rlist based on the actual pair-list setup
 75: 
-75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
-75:   You have set rlist larger than the interaction cut-off, but you also have
-75:   verlet-buffer-tolerance > 0. Will set rlist using
-75:   verlet-buffer-tolerance.
+75: This run will generate roughly 0 Mb of data
 75: 
+75: Excluding 2 bonded neighbours molecule type 'SOL'
 75: 
-75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
-75:   The Berendsen barostat does not generate any strictly correct ensemble,
-75:   and should not be used for new production simulations (in our opinion).
-75:   We recommend using the C-rescale barostat instead.
+75: Setting gen_seed to -1309566498
 75: 
-75: Generating 1-4 interactions: fudge = 0.5
-75: Number of degrees of freedom in T-Coupling group System is 9.00
+75: Velocities were taken from a Maxwell distribution at 278 K
 75: 
-75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
-75:   You are using a plain Coulomb cut-off, which might produce artifacts.
-75:   You might want to consider using PME electrostatics.
+75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 75: 
+75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 75: 
+75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 75: 
-75: There were 2 NOTEs
+75: Note that mdrun will redetermine rlist based on the actual pair-list setup
 75: 
-75: There was 1 WARNING
-75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+75:   You are using a plain Coulomb cut-off, which might produce artifacts.
+75:   You might want to consider using PME electrostatics.
 75: 
-75: This is simulation 1 out of 4 running as a composite GROMACS
-75: multi-simulation job. Setup for this simulation:
 75: 
-75: Using 1 MPI process
-75: Using 1 OpenMP thread 
 75: 
+75: This run will generate roughly 0 Mb of data
 75: 
-75: NOTE: The number of threads is not equal to the number of (logical) cpus
-75:       and the -pin option is set to auto: will not pin threads to cpus.
-75:       This can lead to significant performance degradation.
-75:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-75: starting mdrun 'spc2'
-75: 2 steps,      0.0 ps.
+75: There were 2 NOTEs
 75: 
-75: Writing final coordinates.
+75: There was 1 WARNING
 75: 
-75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
 75:   You have set rlist larger than the interaction cut-off, but you also have
 75:   verlet-buffer-tolerance > 0. Will set rlist using
 75:   verlet-buffer-tolerance.
 75: 
 75: 
-75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
 75:   The Berendsen barostat does not generate any strictly correct ensemble,
 75:   and should not be used for new production simulations (in our opinion).
 75:   We recommend using the C-rescale barostat instead.
@@ -285662,7 +285955,7 @@
 75: Generating 1-4 interactions: fudge = 0.5
 75: Number of degrees of freedom in T-Coupling group System is 9.00
 75: 
-75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
 75:   You are using a plain Coulomb cut-off, which might produce artifacts.
 75:   You might want to consider using PME electrostatics.
 75: 
@@ -285671,27 +285964,9 @@
 75: There were 2 NOTEs
 75: 
 75: There was 1 WARNING
-75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-75: 
-75: This is simulation 2 out of 4 running as a composite GROMACS
-75: multi-simulation job. Setup for this simulation:
-75: 
-75: Using 1 MPI process
-75: Using 1 OpenMP thread 
-75: 
-75: 
-75: NOTE: The number of threads is not equal to the number of (logical) cpus
-75:       and the -pin option is set to auto: will not pin threads to cpus.
-75:       This can lead to significant performance degradation.
-75:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-75: starting mdrun 'spc2'
-75: 2 steps,      0.0 ps.
+75: Generated 3 of the 3 1-4 parameter combinations
 75: 
-75: Writing final coordinates.
-75: [       OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (22 ms)
-75: [ RUN      ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1
-75: Setting the LD random seed to 1454895097
+75: Setting the LD random seed to -1077182787
 75: 
 75: Generated 3 of the 3 non-bonded parameter combinations
 75: 
@@ -285699,9 +285974,9 @@
 75: 
 75: Excluding 2 bonded neighbours molecule type 'SOL'
 75: 
-75: Setting gen_seed to 2129264503
+75: Setting gen_seed to -3147945
 75: 
-75: Velocities were taken from a Maxwell distribution at 298 K
+75: Velocities were taken from a Maxwell distribution at 288 K
 75: 
 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 75: 
@@ -285712,19 +285987,11 @@
 75: Note that mdrun will redetermine rlist based on the actual pair-list setup
 75: 
 75: This run will generate roughly 0 Mb of data
-75: [       OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (5 ms)
-75: [ RUN      ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2
-75: Setting the LD random seed to -721429377
-75: 
-75: Generated 3 of the 3 non-bonded parameter combinations
-75: 
-75: Generated 3 of the 3 1-4 parameter combinations
-75: 
 75: Excluding 2 bonded neighbours molecule type 'SOL'
 75: 
-75: Setting gen_seed to 366960126
+75: Setting gen_seed to -33634427
 75: 
-75: Velocities were taken from a Maxwell distribution at 268 K
+75: Velocities were taken from a Maxwell distribution at 298 K
 75: 
 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 75: 
@@ -285735,65 +286002,92 @@
 75: Note that mdrun will redetermine rlist based on the actual pair-list setup
 75: 
 75: This run will generate roughly 0 Mb of data
-75: Setting the LD random seed to -369246721
+75: Number of degrees of freedom in T-Coupling group System is 9.00
 75: 
-75: Generated 3 of the 3 non-bonded parameter combinations
+75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+75:   You are using a plain Coulomb cut-off, which might produce artifacts.
+75:   You might want to consider using PME electrostatics.
 75: 
-75: Generated 3 of the 3 1-4 parameter combinations
-75: 
-75: Excluding 2 bonded neighbours molecule type 'SOL'
 75: 
-75: Setting gen_seed to -68169730
 75: 
-75: Velocities were taken from a Maxwell distribution at 288 K
+75: There were 2 NOTEs
 75: 
-75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+75: There was 1 WARNING
+75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 75: 
-75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 75: 
-75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
+75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 75: 
-75: Note that mdrun will redetermine rlist based on the actual pair-list setup
+75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 75: 
-75: This run will generate roughly 0 Mb of data
-75: Setting the LD random seed to -68436482
+75: This is simulation 2 out of 4 running as a composite GROMACS
+75: multi-simulation job. Setup for this simulation:
 75: 
-75: Generated 3 of the 3 non-bonded parameter combinations
+75: Using 1 MPI process
+75: This is simulation 0 out of 4 running as a composite GROMACS
+75: multi-simulation job. Setup for this simulation:
 75: 
-75: Generated 3 of the 3 1-4 parameter combinations
+75: Using 1 MPI process
+75: This is simulation 3 out of 4 running as a composite GROMACS
+75: multi-simulation job. Setup for this simulation:
 75: 
-75: Excluding 2 bonded neighbours molecule type 'SOL'
+75: Using 1 MPI process
+75: Using 1 OpenMP thread 
 75: 
-75: Setting gen_seed to 2146146303
+75: This is simulation 1 out of 4 running as a composite GROMACS
+75: multi-simulation job. Setup for this simulation:
 75: 
-75: Velocities were taken from a Maxwell distribution at 278 K
+75: Using 1 MPI process
+75: Using 1 OpenMP thread 
 75: 
-75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+75: Using 1 OpenMP thread 
 75: 
-75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+75: Using 1 OpenMP thread 
 75: 
-75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 75: 
-75: Note that mdrun will redetermine rlist based on the actual pair-list setup
+75: NOTE: The number of threads is not equal to the number of (logical) cpus
+75:       and the -pin option is set to auto: will not pin threads to cpus.
+75:       This can lead to significant performance degradation.
+75:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+75: starting mdrun 'spc2'
+75: 2 steps,      0.0 ps.
 75: 
-75: This run will generate roughly 0 Mb of data
+75: Writing final coordinates.
 75: 
-75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]:
-75:   You have set rlist larger than the interaction cut-off, but you also have
-75:   verlet-buffer-tolerance > 0. Will set rlist using
-75:   verlet-buffer-tolerance.
+75: NOTE: The number of threads is not equal to the number of (logical) cpus
+75:       and the -pin option is set to auto: will not pin threads to cpus.
+75:       This can lead to significant performance degradation.
+75:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+75: starting mdrun 'spc2'
+75: 2 steps,      0.0 ps.
 75: 
-75: Generating 1-4 interactions: fudge = 0.5
-75: Number of degrees of freedom in T-Coupling group System is 9.00
+75: Writing final coordinates.
 75: 
-75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]:
-75:   You are using a plain Coulomb cut-off, which might produce artifacts.
-75:   You might want to consider using PME electrostatics.
+75: NOTE: The number of threads is not equal to the number of (logical) cpus
+75:       and the -pin option is set to auto: will not pin threads to cpus.
+75:       This can lead to significant performance degradation.
+75:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+75: starting mdrun 'spc2'
+75: 2 steps,      0.0 ps.
 75: 
+75: Writing final coordinates.
 75: 
+75: NOTE: The number of threads is not equal to the number of (logical) cpus
+75:       and the -pin option is set to auto: will not pin threads to cpus.
+75:       This can lead to significant performance degradation.
+75:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+75: starting mdrun 'spc2'
+75: 2 steps,      0.0 ps.
 75: 
-75: There were 2 NOTEs
-75: Setting the LD random seed to -605292805
+75: Writing final coordinates.
+75: [       OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (169 ms)
+75: [ RUN      ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2
+75: Setting the LD random seed to -4718601
 75: 
 75: Generated 3 of the 3 non-bonded parameter combinations
 75: 
@@ -285801,9 +286095,9 @@
 75: 
 75: Excluding 2 bonded neighbours molecule type 'SOL'
 75: 
-75: Setting gen_seed to -1232240641
+75: Setting gen_seed to -1080037396
 75: 
-75: Velocities were taken from a Maxwell distribution at 278 K
+75: Velocities were taken from a Maxwell distribution at 298 K
 75: 
 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 75: 
@@ -285830,7 +286124,23 @@
 75: 
 75: 
 75: There were 2 NOTEs
-75: Setting the LD random seed to -10488089
+75: 
+75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]:
+75:   You have set rlist larger than the interaction cut-off, but you also have
+75:   verlet-buffer-tolerance > 0. Will set rlist using
+75:   verlet-buffer-tolerance.
+75: 
+75: Generating 1-4 interactions: fudge = 0.5
+75: Number of degrees of freedom in T-Coupling group System is 9.00
+75: 
+75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]:
+75:   You are using a plain Coulomb cut-off, which might produce artifacts.
+75:   You might want to consider using PME electrostatics.
+75: 
+75: 
+75: 
+75: There were 2 NOTEs
+75: Setting the LD random seed to 2113871679
 75: 
 75: Generated 3 of the 3 non-bonded parameter combinations
 75: 
@@ -285838,9 +286148,9 @@
 75: 
 75: Excluding 2 bonded neighbours molecule type 'SOL'
 75: 
-75: Setting gen_seed to -826300650
+75: Setting gen_seed to 1610537684
 75: 
-75: Velocities were taken from a Maxwell distribution at 298 K
+75: Velocities were taken from a Maxwell distribution at 278 K
 75: 
 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 75: 
@@ -285851,10 +286161,10 @@
 75: Note that mdrun will redetermine rlist based on the actual pair-list setup
 75: 
 75: This run will generate roughly 0 Mb of data
-75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 75: 
-75: This is simulation 0 out of 2 running as a composite GROMACS
+75: This is simulation 1 out of 2 running as a composite GROMACS
 75: multi-simulation job. Setup for this simulation:
 75: 
 75: Using 2 MPI processes
@@ -285873,7 +286183,7 @@
 75: 
 75: Dynamic load balancing report:
 75:  DLB was off during the run due to low measured imbalance.
-75:  Average load imbalance: 0.0%.
+75:  Average load imbalance: 0.3%.
 75:  The balanceable part of the MD step is 12%, load imbalance is computed from this.
 75:  Part of the total run time spent waiting due to load imbalance: 0.0%.
 75: 
@@ -285884,10 +286194,10 @@
 75: 
 75: NOTE: 31 % of the run time was spent communicating energies,
 75:       you might want to increase some nst* mdp options
-75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 75: 
-75: This is simulation 1 out of 2 running as a composite GROMACS
+75: This is simulation 0 out of 2 running as a composite GROMACS
 75: multi-simulation job. Setup for this simulation:
 75: 
 75: Using 2 MPI processes
@@ -285906,35 +286216,56 @@
 75: 
 75: Dynamic load balancing report:
 75:  DLB was off during the run due to low measured imbalance.
-75:  Average load imbalance: 0.0%.
+75:  Average load imbalance: 0.3%.
 75:  The balanceable part of the MD step is 12%, load imbalance is computed from this.
 75:  Part of the total run time spent waiting due to load imbalance: 0.0%.
 75: 
 75: 
 75: NOTE: 12 % of the run time was spent in domain decomposition,
-75:       3 % of the run time was spent in pair search,
+75:       4 % of the run time was spent in pair search,
 75:       you might want to increase nstlist (this has no effect on accuracy)
 75: 
 75: NOTE: 31 % of the run time was spent communicating energies,
 75:       you might want to increase some nst* mdp options
-75: [       OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (11 ms)
+75: [       OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (30 ms)
 75: [ RUN      ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3
 75: 
-75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
+75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
 75:   You have set rlist larger than the interaction cut-off, but you also have
 75:   verlet-buffer-tolerance > 0. Will set rlist using
 75:   verlet-buffer-tolerance.
 75: 
 75: 
-75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
+75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
 75:   The Berendsen barostat does not generate any strictly correct ensemble,
 75:   and should not be used for new production simulations (in our opinion).
 75:   We recommend using the C-rescale barostat instead.
 75: 
+75: Setting the LD random seed to -281149602
+75: 
+75: Generated 3 of the 3 non-bonded parameter combinations
+75: 
+75: Generated 3 of the 3 1-4 parameter combinations
+75: 
+75: Excluding 2 bonded neighbours molecule type 'SOL'
+75: 
+75: Setting gen_seed to -13116041
+75: 
+75: Velocities were taken from a Maxwell distribution at 298 K
+75: 
+75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+75: 
+75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+75: 
+75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
+75: 
+75: Note that mdrun will redetermine rlist based on the actual pair-list setup
+75: 
+75: This run will generate roughly 0 Mb of data
 75: Generating 1-4 interactions: fudge = 0.5
 75: Number of degrees of freedom in T-Coupling group System is 9.00
 75: 
-75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
+75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
 75:   You are using a plain Coulomb cut-off, which might produce artifacts.
 75:   You might want to consider using PME electrostatics.
 75: 
@@ -285944,13 +286275,13 @@
 75: 
 75: There was 1 WARNING
 75: 
-75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
+75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
 75:   You have set rlist larger than the interaction cut-off, but you also have
 75:   verlet-buffer-tolerance > 0. Will set rlist using
 75:   verlet-buffer-tolerance.
 75: 
 75: 
-75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
+75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
 75:   The Berendsen barostat does not generate any strictly correct ensemble,
 75:   and should not be used for new production simulations (in our opinion).
 75:   We recommend using the C-rescale barostat instead.
@@ -285958,7 +286289,7 @@
 75: Generating 1-4 interactions: fudge = 0.5
 75: Number of degrees of freedom in T-Coupling group System is 9.00
 75: 
-75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
+75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
 75:   You are using a plain Coulomb cut-off, which might produce artifacts.
 75:   You might want to consider using PME electrostatics.
 75: 
@@ -285967,7 +286298,7 @@
 75: There were 2 NOTEs
 75: 
 75: There was 1 WARNING
-75: Setting the LD random seed to -1078727697
+75: Setting the LD random seed to -1611842613
 75: 
 75: Generated 3 of the 3 non-bonded parameter combinations
 75: 
@@ -285975,7 +286306,7 @@
 75: 
 75: Excluding 2 bonded neighbours molecule type 'SOL'
 75: 
-75: Setting gen_seed to 2073942710
+75: Setting gen_seed to -1075515409
 75: 
 75: Velocities were taken from a Maxwell distribution at 278 K
 75: 
@@ -285988,29 +286319,7 @@
 75: Note that mdrun will redetermine rlist based on the actual pair-list setup
 75: 
 75: This run will generate roughly 0 Mb of data
-75: Setting the LD random seed to -1082196293
-75: 
-75: Generated 3 of the 3 non-bonded parameter combinations
-75: 
-75: Generated 3 of the 3 1-4 parameter combinations
-75: 
-75: Excluding 2 bonded neighbours molecule type 'SOL'
-75: 
-75: Setting gen_seed to 1564438527
-75: 
-75: Velocities were taken from a Maxwell distribution at 298 K
-75: 
-75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-75: 
-75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
-75: 
-75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
-75: 
-75: Note that mdrun will redetermine rlist based on the actual pair-list setup
-75: 
-75: This run will generate roughly 0 Mb of data
 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 75: 
 75: This is simulation 0 out of 2 running as a composite GROMACS
@@ -286032,17 +286341,18 @@
 75: 
 75: Dynamic load balancing report:
 75:  DLB was off during the run due to low measured imbalance.
-75:  Average load imbalance: 0.3%.
-75:  The balanceable part of the MD step is 13%, load imbalance is computed from this.
+75:  Average load imbalance: 0.1%.
+75:  The balanceable part of the MD step is 14%, load imbalance is computed from this.
 75:  Part of the total run time spent waiting due to load imbalance: 0.0%.
 75: 
 75: 
 75: NOTE: 12 % of the run time was spent in domain decomposition,
-75:       3 % of the run time was spent in pair search,
+75:       4 % of the run time was spent in pair search,
 75:       you might want to increase nstlist (this has no effect on accuracy)
 75: 
 75: NOTE: 30 % of the run time was spent communicating energies,
 75:       you might want to increase some nst* mdp options
+75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 75: 
 75: This is simulation 1 out of 2 running as a composite GROMACS
@@ -286064,29 +286374,36 @@
 75: 
 75: Dynamic load balancing report:
 75:  DLB was off during the run due to low measured imbalance.
-75:  Average load imbalance: 0.5%.
-75:  The balanceable part of the MD step is 13%, load imbalance is computed from this.
-75:  Part of the total run time spent waiting due to load imbalance: 0.1%.
+75:  Average load imbalance: 0.0%.
+75:  The balanceable part of the MD step is 14%, load imbalance is computed from this.
+75:  Part of the total run time spent waiting due to load imbalance: 0.0%.
 75: 
 75: 
-75: NOTE: 13 % of the run time was spent in domain decomposition,
+75: NOTE: 12 % of the run time was spent in domain decomposition,
 75:       3 % of the run time was spent in pair search,
 75:       you might want to increase nstlist (this has no effect on accuracy)
 75: 
-75: NOTE: 29 % of the run time was spent communicating energies,
+75: NOTE: 30 % of the run time was spent communicating energies,
 75:       you might want to increase some nst* mdp options
-75: [       OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (15 ms)
-75: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (54 ms total)
+75: [       OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (43 ms)
+75: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (343 ms total)
 75: 
 75: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest
 75: [ RUN      ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0
 75: 
+75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+75:   You have set rlist larger than the interaction cut-off, but you also have
+75:   verlet-buffer-tolerance > 0. Will set rlist using
+75:   verlet-buffer-tolerance.
+75: 
+75: 
 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
 75:   You have set rlist larger than the interaction cut-off, but you also have
 75:   verlet-buffer-tolerance > 0. Will set rlist using
 75:   verlet-buffer-tolerance.
 75: 
-75: Generating 1-4 interactions: fudge = 0.5
+75: Setting the LD random seed to -10487043
+75: Setting the LD random seed to -1813282833
 75: 
 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
 75:   You have set rlist larger than the interaction cut-off, but you also have
@@ -286094,31 +286411,17 @@
 75:   verlet-buffer-tolerance.
 75: 
 75: Generating 1-4 interactions: fudge = 0.5
-75: Setting the LD random seed to -17188941
-75: 
-75: Generated 3 of the 3 non-bonded parameter combinations
-75: 
-75: Generated 3 of the 3 1-4 parameter combinations
-75: Setting the LD random seed to -51914855
+75: Setting the LD random seed to -2179097
 75: 
 75: Generated 3 of the 3 non-bonded parameter combinations
 75: 
 75: Generated 3 of the 3 1-4 parameter combinations
 75: 
-75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
-75:   You have set rlist larger than the interaction cut-off, but you also have
-75:   verlet-buffer-tolerance > 0. Will set rlist using
-75:   verlet-buffer-tolerance.
-75: 
-75: Setting the LD random seed to 1744809823
-75: 
 75: Excluding 2 bonded neighbours molecule type 'SOL'
 75: 
-75: Excluding 2 bonded neighbours molecule type 'SOL'
+75: Setting gen_seed to -140575761
 75: 
-75: Setting gen_seed to -274793492
-75: 
-75: Velocities were taken from a Maxwell distribution at 288 K
+75: Velocities were taken from a Maxwell distribution at 298 K
 75: Number of degrees of freedom in T-Coupling group System is 9.00
 75: 
 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
@@ -286128,28 +286431,24 @@
 75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 75: 
 75: Note that mdrun will redetermine rlist based on the actual pair-list setup
-75: Generating 1-4 interactions: fudge = 0.5
 75: 
-75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
 75:   You are using a plain Coulomb cut-off, which might produce artifacts.
 75:   You might want to consider using PME electrostatics.
 75: 
 75: 
 75: 
-75: There were 2 NOTEs
+75: This run will generate roughly 0 Mb of data
 75: 
 75: Generated 3 of the 3 non-bonded parameter combinations
 75: 
-75: 
-75: This run will generate roughly 0 Mb of data
 75: Generated 3 of the 3 1-4 parameter combinations
 75: 
 75: Excluding 2 bonded neighbours molecule type 'SOL'
 75: 
-75: Setting gen_seed to -281349283
+75: Setting gen_seed to 2118123519
 75: 
-75: Velocities were taken from a Maxwell distribution at 278 K
-75: Number of degrees of freedom in T-Coupling group System is 9.00
+75: Velocities were taken from a Maxwell distribution at 268 K
 75: 
 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 75: 
@@ -286159,28 +286458,56 @@
 75: 
 75: Note that mdrun will redetermine rlist based on the actual pair-list setup
 75: 
-75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+75: This run will generate roughly 0 Mb of data
+75: 
+75: There were 2 NOTEs
+75: Generating 1-4 interactions: fudge = 0.5
+75: Number of degrees of freedom in T-Coupling group System is 9.00
+75: 
+75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
 75:   You are using a plain Coulomb cut-off, which might produce artifacts.
 75:   You might want to consider using PME electrostatics.
 75: 
 75: 
 75: 
-75: This run will generate roughly 0 Mb of data
+75: There were 2 NOTEs
+75: 
+75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+75:   You have set rlist larger than the interaction cut-off, but you also have
+75:   verlet-buffer-tolerance > 0. Will set rlist using
+75:   verlet-buffer-tolerance.
+75: 
+75: Generating 1-4 interactions: fudge = 0.5
+75: Number of degrees of freedom in T-Coupling group System is 9.00
+75: 
+75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+75:   You are using a plain Coulomb cut-off, which might produce artifacts.
+75:   You might want to consider using PME electrostatics.
+75: 
+75: 
 75: 
 75: There were 2 NOTEs
+75: Generating 1-4 interactions: fudge = 0.5
 75: Number of degrees of freedom in T-Coupling group System is 9.00
 75: 
-75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
 75:   You are using a plain Coulomb cut-off, which might produce artifacts.
 75:   You might want to consider using PME electrostatics.
 75: 
 75: 
 75: 
 75: There were 2 NOTEs
+75: Setting the LD random seed to -1912606994
 75: 
-75: Setting gen_seed to -41267
+75: Generated 3 of the 3 non-bonded parameter combinations
 75: 
-75: Velocities were taken from a Maxwell distribution at 298 K
+75: Generated 3 of the 3 1-4 parameter combinations
+75: 
+75: Excluding 2 bonded neighbours molecule type 'SOL'
+75: 
+75: Setting gen_seed to -1183442689
+75: 
+75: Velocities were taken from a Maxwell distribution at 278 K
 75: 
 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 75: 
@@ -286192,25 +286519,29 @@
 75: 
 75: This run will generate roughly 0 Mb of data
 75: 
-75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
-75:   You have set rlist larger than the interaction cut-off, but you also have
-75:   verlet-buffer-tolerance > 0. Will set rlist using
-75:   verlet-buffer-tolerance.
+75: Generated 3 of the 3 non-bonded parameter combinations
 75: 
-75: Generating 1-4 interactions: fudge = 0.5
-75: Number of degrees of freedom in T-Coupling group System is 9.00
+75: Generated 3 of the 3 1-4 parameter combinations
 75: 
-75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
-75:   You are using a plain Coulomb cut-off, which might produce artifacts.
-75:   You might want to consider using PME electrostatics.
+75: Excluding 2 bonded neighbours molecule type 'SOL'
 75: 
+75: Setting gen_seed to -2535994
 75: 
+75: Velocities were taken from a Maxwell distribution at 288 K
 75: 
-75: There were 2 NOTEs
-75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+75: 
+75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+75: 
+75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
+75: 
+75: Note that mdrun will redetermine rlist based on the actual pair-list setup
+75: 
+75: This run will generate roughly 0 Mb of data
+75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
 75: 
-75: This is simulation 3 out of 4 running as a composite GROMACS
+75: This is simulation 1 out of 4 running as a composite GROMACS
 75: multi-simulation job. Setup for this simulation:
 75: 
 75: Using 1 MPI process
@@ -286261,10 +286592,10 @@
 75: 100 steps,      0.1 ps.
 75: 
 75: Step 7: Run time exceeded 0.000 hours, will terminate the run within 400 steps
-75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
 75: 
-75: This is simulation 1 out of 4 running as a composite GROMACS
+75: This is simulation 3 out of 4 running as a composite GROMACS
 75: multi-simulation job. Setup for this simulation:
 75: 
 75: Using 1 MPI process
@@ -286279,54 +286610,51 @@
 75: 100 steps,      0.1 ps.
 75: 
 75: Step 7: Run time exceeded 0.000 hours, will terminate the run within 400 steps
-75: Setting the LD random seed to -65
-75: 
-75: Generated 3 of the 3 non-bonded parameter combinations
-75: 
-75: Generated 3 of the 3 1-4 parameter combinations
-75: 
-75: Excluding 2 bonded neighbours molecule type 'SOL'
-75: 
-75: Setting gen_seed to -717750578
-75: 
-75: Velocities were taken from a Maxwell distribution at 268 K
-75: 
-75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-75: 
-75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
-75: 
-75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
-75: 
-75: Note that mdrun will redetermine rlist based on the actual pair-list setup
-75: 
-75: This run will generate roughly 0 Mb of data
 75: 
 75: Writing final coordinates.
-75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
-75: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812
+75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 75: 
 75: 
-75: This is simulation 2 out of 4 running as a composite GROMACS
+75: This is simulation 1 out of 4 running as a composite GROMACS
 75: multi-simulation job. Setup for this simulation:
 75: 
 75: Using 1 MPI process
 75: Using 1 OpenMP thread 
 75: 
 75: 
+75: NOTE: The number of threads is not equal to the number of (logical) cpus
+75:       and the -pin option is set to auto: will not pin threads to cpus.
+75:       This can lead to significant performance degradation.
+75:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+75: starting mdrun 'spc2'
+75: 102 steps,      0.1 ps (continuing from step 100,      0.1 ps).
+75: 
 75: Writing final coordinates.
-75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+75: 
+75: Writing final coordinates.
+75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
 75: Changing nstlist from 10 to 25, rlist from 0.738 to 0.815
 75: 
 75: 
-75: This is simulation 1 out of 4 running as a composite GROMACS
+75: This is simulation 2 out of 4 running as a composite GROMACS
 75: multi-simulation job. Setup for this simulation:
 75: 
 75: Using 1 MPI process
 75: Using 1 OpenMP thread 
 75: 
 75: 
+75: NOTE: The number of threads is not equal to the number of (logical) cpus
+75:       and the -pin option is set to auto: will not pin threads to cpus.
+75:       This can lead to significant performance degradation.
+75:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+75: starting mdrun 'spc2'
+75: 102 steps,      0.1 ps (continuing from step 100,      0.1 ps).
+75: 
+75: Writing final coordinates.
+75: 
 75: Writing final coordinates.
 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
@@ -286340,19 +286668,6 @@
 75: Using 1 OpenMP thread 
 75: 
 75: 
-75: Writing final coordinates.
-75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
-75: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812
-75: 
-75: 
-75: This is simulation 0 out of 4 running as a composite GROMACS
-75: multi-simulation job. Setup for this simulation:
-75: 
-75: Using 1 MPI process
-75: Using 1 OpenMP thread 
-75: 
-75: 
 75: NOTE: The number of threads is not equal to the number of (logical) cpus
 75:       and the -pin option is set to auto: will not pin threads to cpus.
 75:       This can lead to significant performance degradation.
@@ -286362,23 +286677,18 @@
 75: 
 75: Writing final coordinates.
 75: 
-75: NOTE: The number of threads is not equal to the number of (logical) cpus
-75:       and the -pin option is set to auto: will not pin threads to cpus.
-75:       This can lead to significant performance degradation.
-75:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-75: starting mdrun 'spc2'
-75: 102 steps,      0.1 ps (continuing from step 100,      0.1 ps).
-75: 
 75: Writing final coordinates.
+75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
+75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 75: 
-75: NOTE: The number of threads is not equal to the number of (logical) cpus
-75:       and the -pin option is set to auto: will not pin threads to cpus.
-75:       This can lead to significant performance degradation.
-75:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-75: starting mdrun 'spc2'
-75: 102 steps,      0.1 ps (continuing from step 100,      0.1 ps).
 75: 
-75: Writing final coordinates.
+75: This is simulation 0 out of 4 running as a composite GROMACS
+75: multi-simulation job. Setup for this simulation:
+75: 
+75: Using 1 MPI process
+75: Using 1 OpenMP thread 
+75: 
 75: 
 75: NOTE: The number of threads is not equal to the number of (logical) cpus
 75:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -286388,13 +286698,13 @@
 75: 102 steps,      0.1 ps (continuing from step 100,      0.1 ps).
 75: 
 75: Writing final coordinates.
-75: [       OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (30 ms)
-75: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (31 ms total)
+75: [       OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (535 ms)
+75: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (540 ms total)
 75: 
 75: [----------] Global test environment tear-down
-75: [==========] 5 tests from 2 test suites ran. (162 ms total)
+75: [==========] 5 tests from 2 test suites ran. (943 ms total)
 75: [  PASSED  ] 5 tests.
-75/91 Test #75: MdrunMultiSimReplexTests .....................   Passed    0.35 sec
+75/91 Test #75: MdrunMultiSimReplexTests .....................   Passed    1.33 sec
 test 76
       Start 76: MdrunMultiSimReplexEquivalenceTests
 
@@ -286406,80 +286716,56 @@
 76: [----------] 8 tests from LF/ReplicaExchangeTest
 76: [ RUN      ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: Generated 330891 of the 330891 non-bonded parameter combinations
-76: Generating 1-4 interactions: fudge = 0.5
 76: Generated 330891 of the 330891 non-bonded parameter combinations
-76: Generating 1-4 interactions: fudge = 0.5
 76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: Generating 1-4 interactions: fudge = 0.5
+76: Generating 1-4 interactions: fudge = 0.5
+76: Generating 1-4 interactions: fudge = 0.5
 76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: Generating 1-4 interactions: fudge = 0.5
 76: 
-76: Generated 330891 of the 330891 1-4 parameter combinations
-76: 
-76: Excluding 2 bonded neighbours molecule type 'SOL'
-76: 
-76: Velocities were taken from a Maxwell distribution at 268 K
-76: Number of degrees of freedom in T-Coupling group System is 27.00
-76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
-76:   You are using a plain Coulomb cut-off, which might produce artifacts.
-76:   You might want to consider using PME electrostatics.
-76: 
-76: 
-76: 
-76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-76: 
-76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
-76: 
-76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm
-76: 
-76: Note that mdrun will redetermine rlist based on the actual pair-list setup
-76: 
-76: This run will generate roughly 0 Mb of data
-76: 
-76: There were 2 NOTEs
 76: 
 76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
 76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
 76: Velocities were taken from a Maxwell distribution at 298 K
-76: 
 76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
 76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
-76: Velocities were taken from a Maxwell distribution at 278 K
+76: Velocities were taken from a Maxwell distribution at 288 K
 76: 
 76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
 76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
-76: Velocities were taken from a Maxwell distribution at 288 K
+76: Velocities were taken from a Maxwell distribution at 278 K
+76: 
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
@@ -286499,18 +286785,33 @@
 76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
 76: This run will generate roughly 0 Mb of data
+76: Generated 330891 of the 330891 1-4 parameter combinations
+76: 
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You are using a plain Coulomb cut-off, which might produce artifacts.
 76:   You might want to consider using PME electrostatics.
 76: 
 76: 
 76: 
 76: There were 2 NOTEs
+76: 
+76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+76: 
+76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
+76: 
+76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm
+76: 
+76: Note that mdrun will redetermine rlist based on the actual pair-list setup
+76: 
+76: This run will generate roughly 0 Mb of data
+76: Excluding 2 bonded neighbours molecule type 'SOL'
+76: 
+76: Velocities were taken from a Maxwell distribution at 268 K
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You are using a plain Coulomb cut-off, which might produce artifacts.
 76:   You might want to consider using PME electrostatics.
 76: 
@@ -286527,6 +286828,15 @@
 76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
 76: This run will generate roughly 0 Mb of data
+76: Number of degrees of freedom in T-Coupling group System is 27.00
+76: 
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76:   You are using a plain Coulomb cut-off, which might produce artifacts.
+76:   You might want to consider using PME electrostatics.
+76: 
+76: 
+76: 
+76: There were 2 NOTEs
 76: 
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
@@ -286537,34 +286847,34 @@
 76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
 76: This run will generate roughly 0 Mb of data
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
-76: 
-76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
-76: 
-76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
-76: 
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
 76: This is simulation 1 out of 4 running as a composite GROMACS
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 1 MPI process
-76: This is simulation 3 out of 4 running as a composite GROMACS
-76: multi-simulation job. Setup for this simulation:
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
-76: Using 1 MPI process
 76: This is simulation 0 out of 4 running as a composite GROMACS
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 1 MPI process
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
+76: 
 76: This is simulation 2 out of 4 running as a composite GROMACS
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 1 MPI process
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
+76: 
+76: This is simulation 3 out of 4 running as a composite GROMACS
+76: multi-simulation job. Setup for this simulation:
+76: 
+76: Using 1 MPI process
 76: Using 1 OpenMP thread 
 76: 
 76: Using 1 OpenMP thread 
@@ -286617,17 +286927,17 @@
 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file
-76:  0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time   [       OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (515 ms)
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+76: [       OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (453 ms)
 76: [ RUN      ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You are generating velocities so I am assuming you are equilibrating a
 76:   system. You are using Parrinello-Rahman pressure coupling, but this can
 76:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -286635,13 +286945,13 @@
 76:   system, you can probably ignore this warning.
 76: 
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You are generating velocities so I am assuming you are equilibrating a
 76:   system. You are using Parrinello-Rahman pressure coupling, but this can
 76:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -286680,9 +286990,9 @@
 76: Generating 1-4 interactions: fudge = 0.5
 76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: Generating 1-4 interactions: fudge = 0.5
-76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: Generating 1-4 interactions: fudge = 0.5
 76: Generated 330891 of the 330891 non-bonded parameter combinations
+76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: Generating 1-4 interactions: fudge = 0.5
 76: 
 76: Generated 330891 of the 330891 1-4 parameter combinations
@@ -286695,30 +287005,21 @@
 76: 
 76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
-76: Velocities were taken from a Maxwell distribution at 268 K
-76: Number of degrees of freedom in T-Coupling group System is 27.00
-76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
-76:   You are using a plain Coulomb cut-off, which might produce artifacts.
-76:   You might want to consider using PME electrostatics.
+76: Velocities were taken from a Maxwell distribution at 298 K
 76: 
+76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
+76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
-76: There were 2 NOTEs
+76: Velocities were taken from a Maxwell distribution at 278 K
 76: 
-76: There was 1 WARNING
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
-76:   You are using a plain Coulomb cut-off, which might produce artifacts.
-76:   You might want to consider using PME electrostatics.
-76: 
-76: 
-76: 
-76: There were 2 NOTEs
+76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
-76: There was 1 WARNING
+76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
+76: Velocities were taken from a Maxwell distribution at 268 K
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
@@ -286729,29 +287030,38 @@
 76: 
 76: This run will generate roughly 0 Mb of data
 76: 
-76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76:   You are using a plain Coulomb cut-off, which might produce artifacts.
+76:   You might want to consider using PME electrostatics.
 76: 
-76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
 76: 
-76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm
 76: 
-76: Note that mdrun will redetermine rlist based on the actual pair-list setup
+76: There were 2 NOTEs
 76: 
-76: This run will generate roughly 0 Mb of data
+76: There was 1 WARNING
+76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: Generated 330891 of the 330891 1-4 parameter combinations
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76:   You are using a plain Coulomb cut-off, which might produce artifacts.
+76:   You might want to consider using PME electrostatics.
 76: 
-76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
-76: Velocities were taken from a Maxwell distribution at 298 K
+76: 
+76: There were 2 NOTEs
+76: 
+76: There was 1 WARNING
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You are using a plain Coulomb cut-off, which might produce artifacts.
 76:   You might want to consider using PME electrostatics.
 76: 
 76: 
 76: 
+76: There were 2 NOTEs
+76: 
+76: There was 1 WARNING
+76: 
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
@@ -286762,18 +287072,18 @@
 76: 
 76: This run will generate roughly 0 Mb of data
 76: 
-76: There were 2 NOTEs
+76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
-76: There was 1 WARNING
+76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
 76: 
-76: Generated 330891 of the 330891 1-4 parameter combinations
+76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm
 76: 
-76: Excluding 2 bonded neighbours molecule type 'SOL'
+76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
-76: Velocities were taken from a Maxwell distribution at 278 K
+76: This run will generate roughly 0 Mb of data
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You are using a plain Coulomb cut-off, which might produce artifacts.
 76:   You might want to consider using PME electrostatics.
 76: 
@@ -286792,10 +287102,10 @@
 76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
 76: This run will generate roughly 0 Mb of data
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
-76: This is simulation 1 out of 4 running as a composite GROMACS
+76: This is simulation 3 out of 4 running as a composite GROMACS
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 1 MPI process
@@ -286806,6 +287116,8 @@
 76:       and the -pin option is set to auto: will not pin threads to cpus.
 76:       This can lead to significant performance degradation.
 76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+76: starting mdrun 'spc2'
+76: 16 steps,      0.0 ps.
 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
@@ -286820,10 +287132,12 @@
 76:       and the -pin option is set to auto: will not pin threads to cpus.
 76:       This can lead to significant performance degradation.
 76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: starting mdrun 'spc2'
+76: 16 steps,      0.0 ps.
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
-76: This is simulation 3 out of 4 running as a composite GROMACS
+76: This is simulation 2 out of 4 running as a composite GROMACS
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 1 MPI process
@@ -286834,10 +287148,12 @@
 76:       and the -pin option is set to auto: will not pin threads to cpus.
 76:       This can lead to significant performance degradation.
 76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: starting mdrun 'spc2'
+76: 16 steps,      0.0 ps.
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
-76: This is simulation 2 out of 4 running as a composite GROMACS
+76: This is simulation 1 out of 4 running as a composite GROMACS
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 1 MPI process
@@ -286850,12 +287166,8 @@
 76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 76: starting mdrun 'spc2'
 76: 16 steps,      0.0 ps.
-76: starting mdrun 'spc2'
-76: 16 steps,      0.0 ps.
-76: starting mdrun 'spc2'
-76: 16 steps,      0.0 ps.
-76: starting mdrun 'spc2'
-76: 16 steps,      0.0 ps.
+76: 
+76: Writing final coordinates.
 76: 
 76: Writing final coordinates.
 76: 
@@ -286864,81 +287176,84 @@
 76: Writing final coordinates.
 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-76: Writing final coordinates.
-76: 
 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-76: [       OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (255 ms)
+76: [       OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (398 ms)
 76: [ RUN      ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 76:   1
 76: 
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 76:   1
 76: 
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 76:   1
 76: 
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 76:   1
 76: 
 76: Generated 330891 of the 330891 non-bonded parameter combinations
+76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: Generating 1-4 interactions: fudge = 0.5
 76: Generated 330891 of the 330891 non-bonded parameter combinations
+76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: Generating 1-4 interactions: fudge = 0.5
 76: Generating 1-4 interactions: fudge = 0.5
 76: Generating 1-4 interactions: fudge = 0.5
-76: Generated 330891 of the 330891 non-bonded parameter combinations
-76: Generated 330891 of the 330891 non-bonded parameter combinations
+76: 
+76: Generated 330891 of the 330891 1-4 parameter combinations
+76: 
 76: 
 76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
 76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
 76: Velocities were taken from a Maxwell distribution at 278 K
-76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
-76:   You are using a plain Coulomb cut-off, which might produce artifacts.
-76:   You might want to consider using PME electrostatics.
+76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
+76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
+76: Velocities were taken from a Maxwell distribution at 298 K
+76: Excluding 2 bonded neighbours molecule type 'SOL'
+76: 
+76: Velocities were taken from a Maxwell distribution at 288 K
 76: 
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
@@ -286950,26 +287265,25 @@
 76: 
 76: This run will generate roughly 0 Mb of data
 76: 
-76: There were 3 NOTEs
-76: 
-76: Generated 330891 of the 330891 1-4 parameter combinations
+76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: Excluding 2 bonded neighbours molecule type 'SOL'
+76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76:   You are using a plain Coulomb cut-off, which might produce artifacts.
+76:   You might want to consider using PME electrostatics.
 76: 
-76: Velocities were taken from a Maxwell distribution at 288 K
 76: 
-76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
-76: Excluding 2 bonded neighbours molecule type 'SOL'
+76: There were 3 NOTEs
+76: Number of degrees of freedom in T-Coupling group System is 27.00
+76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: Velocities were taken from a Maxwell distribution at 298 K
+76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+76:   You are using a plain Coulomb cut-off, which might produce artifacts.
+76:   You might want to consider using PME electrostatics.
 76: 
-76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
-76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
-76: Velocities were taken from a Maxwell distribution at 268 K
-76: Number of degrees of freedom in T-Coupling group System is 27.00
+76: There were 3 NOTEs
 76: 
 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -286977,8 +287291,6 @@
 76: 
 76: 
 76: 
-76: There were 3 NOTEs
-76: 
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
@@ -286988,17 +287300,6 @@
 76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
 76: This run will generate roughly 0 Mb of data
-76: Number of degrees of freedom in T-Coupling group System is 27.00
-76: 
-76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
-76:   You are using a plain Coulomb cut-off, which might produce artifacts.
-76:   You might want to consider using PME electrostatics.
-76: 
-76: 
-76: 
-76: There were 3 NOTEs
-76: Number of degrees of freedom in T-Coupling group System is 27.00
-76: 
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
@@ -287009,6 +287310,15 @@
 76: 
 76: This run will generate roughly 0 Mb of data
 76: 
+76: There were 3 NOTEs
+76: 
+76: Generated 330891 of the 330891 1-4 parameter combinations
+76: 
+76: Excluding 2 bonded neighbours molecule type 'SOL'
+76: 
+76: Velocities were taken from a Maxwell distribution at 268 K
+76: Number of degrees of freedom in T-Coupling group System is 27.00
+76: 
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
@@ -287026,10 +287336,10 @@
 76: 
 76: 
 76: There were 3 NOTEs
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
-76: This is simulation 1 out of 4 running as a composite GROMACS
+76: This is simulation 3 out of 4 running as a composite GROMACS
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 1 MPI process
@@ -287042,10 +287352,10 @@
 76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 76: starting mdrun 'spc2'
 76: 16 steps,      0.0 ps.
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
-76: This is simulation 3 out of 4 running as a composite GROMACS
+76: This is simulation 2 out of 4 running as a composite GROMACS
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 1 MPI process
@@ -287058,10 +287368,10 @@
 76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 76: starting mdrun 'spc2'
 76: 16 steps,      0.0 ps.
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
-76: This is simulation 2 out of 4 running as a composite GROMACS
+76: This is simulation 0 out of 4 running as a composite GROMACS
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 1 MPI process
@@ -287074,10 +287384,10 @@
 76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 76: starting mdrun 'spc2'
 76: 16 steps,      0.0 ps.
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
-76: This is simulation 0 out of 4 running as a composite GROMACS
+76: This is simulation 1 out of 4 running as a composite GROMACS
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 1 MPI process
@@ -287106,19 +287416,21 @@
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+76: [       OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (464 ms)
+76: [ RUN      ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 76:   1
 76: 
 76: 
-76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You are generating velocities so I am assuming you are equilibrating a
 76:   system. You are using Parrinello-Rahman pressure coupling, but this can
 76:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -287145,39 +287457,37 @@
 76:   system, you can probably ignore this warning.
 76: 
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 76:   1
 76: 
 76: 
-76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You are generating velocities so I am assuming you are equilibrating a
 76:   system. You are using Parrinello-Rahman pressure coupling, but this can
 76:   be unstable for equilibration. If your system crashes, try equilibrating
 76:   first with Berendsen pressure coupling. If you are not equilibrating the
 76:   system, you can probably ignore this warning.
 76: 
-76: [       OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (183 ms)
-76: [ RUN      ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 76:   1
 76: 
 76: 
-76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You are generating velocities so I am assuming you are equilibrating a
 76:   system. You are using Parrinello-Rahman pressure coupling, but this can
 76:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -287185,31 +287495,20 @@
 76:   system, you can probably ignore this warning.
 76: 
 76: Generated 330891 of the 330891 non-bonded parameter combinations
-76: Generated 330891 of the 330891 non-bonded parameter combinations
-76: Generating 1-4 interactions: fudge = 0.5
 76: Generating 1-4 interactions: fudge = 0.5
 76: Generated 330891 of the 330891 non-bonded parameter combinations
+76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: Generating 1-4 interactions: fudge = 0.5
 76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: Generating 1-4 interactions: fudge = 0.5
-76: 
-76: Generated 330891 of the 330891 1-4 parameter combinations
-76: 
-76: Excluding 2 bonded neighbours molecule type 'SOL'
-76: 
-76: Velocities were taken from a Maxwell distribution at 278 K
+76: Generating 1-4 interactions: fudge = 0.5
 76: 
 76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
 76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
 76: Velocities were taken from a Maxwell distribution at 288 K
-76: 
-76: Generated 330891 of the 330891 1-4 parameter combinations
-76: 
-76: Excluding 2 bonded neighbours molecule type 'SOL'
-76: 
-76: Velocities were taken from a Maxwell distribution at 268 K
+76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
@@ -287220,9 +287519,8 @@
 76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
 76: This run will generate roughly 0 Mb of data
-76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You are using a plain Coulomb cut-off, which might produce artifacts.
 76:   You might want to consider using PME electrostatics.
 76: 
@@ -287231,30 +287529,50 @@
 76: There were 3 NOTEs
 76: 
 76: There was 1 WARNING
+76: 
+76: Generated 330891 of the 330891 1-4 parameter combinations
+76: 
+76: Excluding 2 bonded neighbours molecule type 'SOL'
+76: 
+76: Velocities were taken from a Maxwell distribution at 278 K
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+76: 
+76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
+76: 
+76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm
+76: 
+76: Note that mdrun will redetermine rlist based on the actual pair-list setup
+76: 
+76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You are using a plain Coulomb cut-off, which might produce artifacts.
 76:   You might want to consider using PME electrostatics.
 76: 
 76: 
 76: 
+76: This run will generate roughly 0 Mb of data
+76: 
 76: There were 3 NOTEs
 76: 
 76: There was 1 WARNING
 76: 
-76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
-76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
+76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
-76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm
+76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
-76: Note that mdrun will redetermine rlist based on the actual pair-list setup
+76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
-76: This run will generate roughly 0 Mb of data
+76: Velocities were taken from a Maxwell distribution at 298 K
+76: 
+76: Velocities were taken from a Maxwell distribution at 268 K
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: Number of degrees of freedom in T-Coupling group System is 27.00
+76: 
+76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You are using a plain Coulomb cut-off, which might produce artifacts.
 76:   You might want to consider using PME electrostatics.
 76: 
@@ -287273,15 +287591,15 @@
 76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
 76: This run will generate roughly 0 Mb of data
+76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
-76: Generated 330891 of the 330891 1-4 parameter combinations
+76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
 76: 
-76: Excluding 2 bonded neighbours molecule type 'SOL'
+76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm
 76: 
-76: Velocities were taken from a Maxwell distribution at 298 K
-76: Number of degrees of freedom in T-Coupling group System is 27.00
+76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
-76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You are using a plain Coulomb cut-off, which might produce artifacts.
 76:   You might want to consider using PME electrostatics.
 76: 
@@ -287291,19 +287609,26 @@
 76: 
 76: There was 1 WARNING
 76: 
-76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+76: This run will generate roughly 0 Mb of data
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
-76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
+76: This is simulation 3 out of 4 running as a composite GROMACS
+76: multi-simulation job. Setup for this simulation:
 76: 
-76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm
+76: Using 1 MPI process
+76: Using 1 OpenMP thread 
 76: 
-76: Note that mdrun will redetermine rlist based on the actual pair-list setup
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
+76: 
+76: This is simulation 2 out of 4 running as a composite GROMACS
+76: multi-simulation job. Setup for this simulation:
+76: 
+76: Using 1 MPI process
+76: Using 1 OpenMP thread 
 76: 
-76: This run will generate roughly 0 Mb of data
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
 76: This is simulation 1 out of 4 running as a composite GROMACS
@@ -287312,13 +287637,7 @@
 76: Using 1 MPI process
 76: Using 1 OpenMP thread 
 76: 
-76: 
-76: NOTE: The number of threads is not equal to the number of (logical) cpus
-76:       and the -pin option is set to auto: will not pin threads to cpus.
-76:       This can lead to significant performance degradation.
-76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-76: starting mdrun 'spc2'
-76: 16 steps,      0.0 ps.
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
 76: This is simulation 0 out of 4 running as a composite GROMACS
@@ -287334,14 +287653,6 @@
 76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 76: starting mdrun 'spc2'
 76: 16 steps,      0.0 ps.
-76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
-76: 
-76: This is simulation 2 out of 4 running as a composite GROMACS
-76: multi-simulation job. Setup for this simulation:
-76: 
-76: Using 1 MPI process
-76: Using 1 OpenMP thread 
-76: 
 76: 
 76: NOTE: The number of threads is not equal to the number of (logical) cpus
 76:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -287349,14 +287660,13 @@
 76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 76: starting mdrun 'spc2'
 76: 16 steps,      0.0 ps.
-76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
-76: 
-76: This is simulation 3 out of 4 running as a composite GROMACS
-76: multi-simulation job. Setup for this simulation:
-76: 
-76: Using 1 MPI process
-76: Using 1 OpenMP thread 
 76: 
+76: NOTE: The number of threads is not equal to the number of (logical) cpus
+76:       and the -pin option is set to auto: will not pin threads to cpus.
+76:       This can lead to significant performance degradation.
+76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+76: starting mdrun 'spc2'
+76: 16 steps,      0.0 ps.
 76: 
 76: NOTE: The number of threads is not equal to the number of (logical) cpus
 76:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -287370,14 +287680,14 @@
 76: Writing final coordinates.
 76: 
 76: Writing final coordinates.
+76: 
+76: Writing final coordinates.
 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-76: Writing final coordinates.
-76: 
 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 76: 
@@ -287392,7 +287702,7 @@
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
-76: [       OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (189 ms)
+76: [       OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (420 ms)
 76: [ RUN      ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s
 76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: Generating 1-4 interactions: fudge = 0.5
@@ -287412,6 +287722,8 @@
 76: 
 76: 
 76: 
+76: There were 2 NOTEs
+76: 
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
@@ -287422,8 +287734,6 @@
 76: 
 76: This run will generate roughly 0 Mb of data
 76: 
-76: There were 2 NOTEs
-76: 
 76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
 76: Excluding 2 bonded neighbours molecule type 'SOL'
@@ -287431,14 +287741,6 @@
 76: Velocities were taken from a Maxwell distribution at 298 K
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
-76:   You are using a plain Coulomb cut-off, which might produce artifacts.
-76:   You might want to consider using PME electrostatics.
-76: 
-76: 
-76: 
-76: There were 2 NOTEs
-76: 
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
@@ -287448,9 +287750,14 @@
 76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
 76: This run will generate roughly 0 Mb of data
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
+76:   You are using a plain Coulomb cut-off, which might produce artifacts.
+76:   You might want to consider using PME electrostatics.
+76: 
+76: 
+76: 
+76: There were 2 NOTEs
 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
@@ -287458,10 +287765,6 @@
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 2 MPI processes
-76: This is simulation 1 out of 2 running as a composite GROMACS
-76: multi-simulation job. Setup for this simulation:
-76: 
-76: Using 2 MPI processes
 76: Using 1 OpenMP thread per MPI process
 76: 
 76: 
@@ -287471,6 +287774,13 @@
 76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 76: starting mdrun 'spc2'
 76: 16 steps,      0.0 ps.
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
+76: 
+76: This is simulation 1 out of 2 running as a composite GROMACS
+76: multi-simulation job. Setup for this simulation:
+76: 
+76: Using 2 MPI processes
 76: Using 1 OpenMP thread per MPI process
 76: 
 76: 
@@ -287483,37 +287793,40 @@
 76: 
 76: Writing final coordinates.
 76: 
+76: Writing final coordinates.
+76: 
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 2.4%.
-76:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 1.1%.
+76:  Average load imbalance: 0.8%.
+76:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 76: 
-76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-76: 
-76: Writing final coordinates.
 76: 
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 0.0%.
-76:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.0%.
+76:  Average load imbalance: 0.4%.
+76:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.2%.
 76: 
-76: [       OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (169 ms)
+76: 
+76: NOTE: 43 % of the run time was spent communicating energies,
+76:       you might want to increase some nst* mdp options
+76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+76: [       OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (398 ms)
 76: [ RUN      ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   You are generating velocities so I am assuming you are equilibrating a
 76:   system. You are using Parrinello-Rahman pressure coupling, but this can
 76:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -287521,13 +287834,13 @@
 76:   system, you can probably ignore this warning.
 76: 
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   You are generating velocities so I am assuming you are equilibrating a
 76:   system. You are using Parrinello-Rahman pressure coupling, but this can
 76:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -287543,9 +287856,15 @@
 76: 
 76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
-76: Velocities were taken from a Maxwell distribution at 298 K
+76: Velocities were taken from a Maxwell distribution at 278 K
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+76:   You are using a plain Coulomb cut-off, which might produce artifacts.
+76:   You might want to consider using PME electrostatics.
+76: 
+76: 
+76: 
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
@@ -287554,12 +287873,6 @@
 76: 
 76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
-76:   You are using a plain Coulomb cut-off, which might produce artifacts.
-76:   You might want to consider using PME electrostatics.
-76: 
-76: 
-76: 
 76: This run will generate roughly 0 Mb of data
 76: 
 76: There were 2 NOTEs
@@ -287570,28 +287883,28 @@
 76: 
 76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
-76: Velocities were taken from a Maxwell distribution at 278 K
+76: Velocities were taken from a Maxwell distribution at 298 K
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+76:   You are using a plain Coulomb cut-off, which might produce artifacts.
+76:   You might want to consider using PME electrostatics.
 76: 
-76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
 76: 
-76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm
 76: 
-76: Note that mdrun will redetermine rlist based on the actual pair-list setup
+76: There were 2 NOTEs
 76: 
-76: This run will generate roughly 0 Mb of data
+76: There was 1 WARNING
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
-76:   You are using a plain Coulomb cut-off, which might produce artifacts.
-76:   You might want to consider using PME electrostatics.
+76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
+76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
 76: 
+76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm
 76: 
-76: There were 2 NOTEs
+76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
-76: There was 1 WARNING
+76: This run will generate roughly 0 Mb of data
 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
@@ -287630,60 +287943,68 @@
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 1.6%.
-76:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+76:  Average load imbalance: 0.6%.
+76:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 76: 
 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
 76: Writing final coordinates.
 76: 
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 0.4%.
-76:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.2%.
+76:  Average load imbalance: 0.6%.
+76:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 76: 
-76: 
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+76: 
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-76: [       OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (273 ms)
+76: [       OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (361 ms)
 76: [ RUN      ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 76:   1
 76: 
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 76:   1
 76: 
 76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: Generating 1-4 interactions: fudge = 0.5
-76: Generated 330891 of the 330891 non-bonded parameter combinations
-76: Generating 1-4 interactions: fudge = 0.5
 76: 
 76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
 76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
-76: Velocities were taken from a Maxwell distribution at 298 K
+76: Velocities were taken from a Maxwell distribution at 278 K
+76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
+76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
+76:   You are using a plain Coulomb cut-off, which might produce artifacts.
+76:   You might want to consider using PME electrostatics.
+76: 
+76: 
+76: 
+76: There were 3 NOTEs
+76: Generating 1-4 interactions: fudge = 0.5
+76: 
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
@@ -287692,21 +288013,13 @@
 76: 
 76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
-76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
-76:   You are using a plain Coulomb cut-off, which might produce artifacts.
-76:   You might want to consider using PME electrostatics.
-76: 
-76: 
-76: 
 76: This run will generate roughly 0 Mb of data
 76: 
-76: There were 3 NOTEs
-76: 
 76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
 76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
-76: Velocities were taken from a Maxwell distribution at 278 K
+76: Velocities were taken from a Maxwell distribution at 298 K
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
@@ -287717,24 +288030,15 @@
 76: 
 76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
-76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
+76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   You are using a plain Coulomb cut-off, which might produce artifacts.
 76:   You might want to consider using PME electrostatics.
 76: 
 76: 
 76: 
-76: There were 3 NOTEs
-76: 
 76: This run will generate roughly 0 Mb of data
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
-76: 
-76: This is simulation 0 out of 2 running as a composite GROMACS
-76: multi-simulation job. Setup for this simulation:
-76: 
-76: Using 2 MPI processes
-76: Using 1 OpenMP thread per MPI process
 76: 
+76: There were 3 NOTEs
 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
@@ -287751,6 +288055,15 @@
 76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 76: starting mdrun 'spc2'
 76: 16 steps,      0.0 ps.
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
+76: 
+76: This is simulation 0 out of 2 running as a composite GROMACS
+76: multi-simulation job. Setup for this simulation:
+76: 
+76: Using 2 MPI processes
+76: Using 1 OpenMP thread per MPI process
+76: 
 76: 
 76: NOTE: The number of threads is not equal to the number of (logical) cpus
 76:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -287761,45 +288074,45 @@
 76: 
 76: Writing final coordinates.
 76: 
+76: Writing final coordinates.
+76: 
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 1.7%.
-76:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.8%.
-76: 
+76:  Average load imbalance: 0.2%.
+76:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.1%.
 76: 
-76: NOTE: 10 % of the run time was spent communicating energies,
-76:       you might want to increase some nst* mdp options
-76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
-76: Writing final coordinates.
 76: 
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 0.4%.
+76:  Average load imbalance: 1.1%.
 76:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.2%.
+76:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+76: 
 76: 
-76: 
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-76: [       OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (256 ms)
+76: NOTE: 18 % of the run time was spent communicating energies,
+76:       you might want to increase some nst* mdp options
+76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+76: [       OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (370 ms)
 76: [ RUN      ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 76:   1
 76: 
 76: 
-76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   You are generating velocities so I am assuming you are equilibrating a
 76:   system. You are using Parrinello-Rahman pressure coupling, but this can
 76:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -287807,18 +288120,18 @@
 76:   system, you can probably ignore this warning.
 76: 
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 76:   1
 76: 
 76: 
-76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   You are generating velocities so I am assuming you are equilibrating a
 76:   system. You are using Parrinello-Rahman pressure coupling, but this can
 76:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -287834,31 +288147,35 @@
 76: 
 76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
-76: Velocities were taken from a Maxwell distribution at 298 K
+76: Velocities were taken from a Maxwell distribution at 278 K
+76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: Generated 330891 of the 330891 1-4 parameter combinations
+76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
-76: Excluding 2 bonded neighbours molecule type 'SOL'
+76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
 76: 
-76: Velocities were taken from a Maxwell distribution at 278 K
-76: Number of degrees of freedom in T-Coupling group System is 27.00
+76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm
 76: 
-76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+76: Note that mdrun will redetermine rlist based on the actual pair-list setup
+76: 
+76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   You are using a plain Coulomb cut-off, which might produce artifacts.
 76:   You might want to consider using PME electrostatics.
 76: 
 76: 
 76: 
+76: This run will generate roughly 0 Mb of data
+76: 
 76: There were 3 NOTEs
 76: 
 76: There was 1 WARNING
-76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
-76:   You are using a plain Coulomb cut-off, which might produce artifacts.
-76:   You might want to consider using PME electrostatics.
+76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
+76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
+76: Velocities were taken from a Maxwell distribution at 298 K
+76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
@@ -287870,24 +288187,19 @@
 76: 
 76: This run will generate roughly 0 Mb of data
 76: 
-76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-76: 
-76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
-76: 
-76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm
+76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+76:   You are using a plain Coulomb cut-off, which might produce artifacts.
+76:   You might want to consider using PME electrostatics.
 76: 
-76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
-76: This run will generate roughly 0 Mb of data
 76: 
 76: There were 3 NOTEs
 76: 
 76: There was 1 WARNING
 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
-76: This is simulation 0 out of 2 running as a composite GROMACS
+76: This is simulation 1 out of 2 running as a composite GROMACS
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 2 MPI processes
@@ -287900,23 +288212,10 @@
 76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 76: starting mdrun 'spc2'
 76: 16 steps,      0.0 ps.
-76: 
-76: Writing final coordinates.
-76: 
-76: 
-76: Dynamic load balancing report:
-76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 1.3%.
-76:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.6%.
-76: 
-76: 
-76: NOTE: 5 % of the run time was spent communicating energies,
-76:       you might want to increase some nst* mdp options
-76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
-76: This is simulation 1 out of 2 running as a composite GROMACS
+76: This is simulation 0 out of 2 running as a composite GROMACS
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 2 MPI processes
@@ -287935,23 +288234,31 @@
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 0.7%.
-76:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.3%.
-76: 
+76:  Average load imbalance: 0.8%.
+76:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 76: 
-76: NOTE: 5 % of the run time was spent communicating energies,
-76:       you might want to increase some nst* mdp options
+76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-76: [       OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (172 ms)
-76: [----------] 8 tests from LF/ReplicaExchangeTest (2027 ms total)
+76: 
+76: Writing final coordinates.
+76: 
+76: 
+76: Dynamic load balancing report:
+76:  DLB was off during the run due to low measured imbalance.
+76:  Average load imbalance: 0.4%.
+76:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.2%.
+76: 
+76: [       OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (446 ms)
+76: [----------] 8 tests from LF/ReplicaExchangeTest (3395 ms total)
 76: 
 76: [----------] 2 tests from VV/ReplicaExchangeTest
 76: [ RUN      ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
@@ -287963,7 +288270,7 @@
 76:   verlet-buffer-tolerance.
 76: 
 76: 
-76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
@@ -287976,22 +288283,18 @@
 76: 
 76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: Generating 1-4 interactions: fudge = 0.5
-76: Generating 1-4 interactions: fudge = 0.5
-76: Generating 1-4 interactions: fudge = 0.5
-76: Generating 1-4 interactions: fudge = 0.5
 76: Generated 330891 of the 330891 non-bonded parameter combinations
+76: Generating 1-4 interactions: fudge = 0.5
 76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: Generated 330891 of the 330891 non-bonded parameter combinations
+76: Generating 1-4 interactions: fudge = 0.5
+76: Generating 1-4 interactions: fudge = 0.5
 76: 
 76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
 76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
 76: Velocities were taken from a Maxwell distribution at 268 K
-76: 
-76: Generated 330891 of the 330891 1-4 parameter combinations
-76: 
-76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
@@ -288000,8 +288303,6 @@
 76: 
 76: 
 76: 
-76: There were 2 NOTEs
-76: 
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
@@ -288012,37 +288313,44 @@
 76: 
 76: This run will generate roughly 0 Mb of data
 76: 
-76: Generated 330891 of the 330891 1-4 parameter combinations
-76: 
-76: Excluding 2 bonded neighbours molecule type 'SOL'
-76: 
-76: Velocities were taken from a Maxwell distribution at 278 K
-76: 
-76: Velocities were taken from a Maxwell distribution at 288 K
+76: There were 2 NOTEs
 76: 
 76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
 76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
-76: Velocities were taken from a Maxwell distribution at 298 K
+76: Velocities were taken from a Maxwell distribution at 278 K
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
 76:   You are using a plain Coulomb cut-off, which might produce artifacts.
 76:   You might want to consider using PME electrostatics.
 76: 
 76: 
 76: 
 76: There were 2 NOTEs
-76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
-76:   You are using a plain Coulomb cut-off, which might produce artifacts.
-76:   You might want to consider using PME electrostatics.
+76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
+76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
 76: 
+76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm
 76: 
-76: There were 2 NOTEs
+76: Note that mdrun will redetermine rlist based on the actual pair-list setup
+76: 
+76: This run will generate roughly 0 Mb of data
+76: 
+76: 
+76: Generated 330891 of the 330891 1-4 parameter combinations
+76: 
+76: Excluding 2 bonded neighbours molecule type 'SOL'
+76: 
+76: Velocities were taken from a Maxwell distribution at 298 K
+76: Generated 330891 of the 330891 1-4 parameter combinations
+76: 
+76: Excluding 2 bonded neighbours molecule type 'SOL'
+76: 
+76: Velocities were taken from a Maxwell distribution at 288 K
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
@@ -288062,16 +288370,15 @@
 76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
 76: This run will generate roughly 0 Mb of data
+76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-76: 
-76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
+76:   You are using a plain Coulomb cut-off, which might produce artifacts.
+76:   You might want to consider using PME electrostatics.
 76: 
-76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm
 76: 
-76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
-76: This run will generate roughly 0 Mb of data
+76: There were 2 NOTEs
 76: 
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
@@ -288098,10 +288405,10 @@
 76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 76: starting mdrun 'spc2'
 76: 16 steps,      0.0 ps.
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
-76: This is simulation 0 out of 4 running as a composite GROMACS
+76: This is simulation 1 out of 4 running as a composite GROMACS
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 1 MPI process
@@ -288130,10 +288437,10 @@
 76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 76: starting mdrun 'spc2'
 76: 16 steps,      0.0 ps.
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
-76: This is simulation 1 out of 4 running as a composite GROMACS
+76: This is simulation 0 out of 4 running as a composite GROMACS
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 1 MPI process
@@ -288148,20 +288455,22 @@
 76: 16 steps,      0.0 ps.
 76: 
 76: Writing final coordinates.
-76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
+76: 
 76: Writing final coordinates.
 76: 
 76: Writing final coordinates.
 76: 
 76: Writing final coordinates.
-76: 
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+76: [       OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (418 ms)
+76: [ RUN      ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s
 76: 
 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   You have set rlist larger than the interaction cut-off, but you also have
@@ -288174,25 +288483,25 @@
 76:   verlet-buffer-tolerance > 0. Will set rlist using
 76:   verlet-buffer-tolerance.
 76: 
-76: [       OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (181 ms)
-76: [ RUN      ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s
-76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: Generating 1-4 interactions: fudge = 0.5
 76: Generating 1-4 interactions: fudge = 0.5
+76: Generated 330891 of the 330891 non-bonded parameter combinations
 76: 
 76: Generated 330891 of the 330891 1-4 parameter combinations
 76: 
 76: Excluding 2 bonded neighbours molecule type 'SOL'
 76: 
-76: Velocities were taken from a Maxwell distribution at 298 K
+76: Velocities were taken from a Maxwell distribution at 278 K
+76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
-76: Generated 330891 of the 330891 1-4 parameter combinations
+76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 76: 
-76: Excluding 2 bonded neighbours molecule type 'SOL'
+76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
 76: 
-76: Velocities were taken from a Maxwell distribution at 278 K
-76: Number of degrees of freedom in T-Coupling group System is 27.00
+76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm
+76: 
+76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]:
 76:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -288200,7 +288509,15 @@
 76: 
 76: 
 76: 
+76: This run will generate roughly 0 Mb of data
+76: 
 76: There were 2 NOTEs
+76: 
+76: Generated 330891 of the 330891 1-4 parameter combinations
+76: 
+76: Excluding 2 bonded neighbours molecule type 'SOL'
+76: 
+76: Velocities were taken from a Maxwell distribution at 298 K
 76: Number of degrees of freedom in T-Coupling group System is 27.00
 76: 
 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]:
@@ -288220,20 +288537,10 @@
 76: Note that mdrun will redetermine rlist based on the actual pair-list setup
 76: 
 76: This run will generate roughly 0 Mb of data
-76: 
-76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-76: 
-76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm
-76: 
-76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm
-76: 
-76: Note that mdrun will redetermine rlist based on the actual pair-list setup
-76: 
-76: This run will generate roughly 0 Mb of data
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
-76: This is simulation 0 out of 2 running as a composite GROMACS
+76: This is simulation 1 out of 2 running as a composite GROMACS
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 2 MPI processes
@@ -288246,10 +288553,27 @@
 76:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 76: starting mdrun 'spc2'
 76: 16 steps,      0.0 ps.
-76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+76: 
+76: Writing final coordinates.
+76: 
+76: 
+76: Dynamic load balancing report:
+76:  DLB was off during the run due to low measured imbalance.
+76:  Average load imbalance: 0.6%.
+76:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.2%.
+76: 
+76: 
+76: NOTE: 10 % of the run time was spent in domain decomposition,
+76:       2 % of the run time was spent in pair search,
+76:       you might want to increase nstlist (this has no effect on accuracy)
+76: 
+76: NOTE: 6 % of the run time was spent communicating energies,
+76:       you might want to increase some nst* mdp options
+76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823
 76: 
-76: This is simulation 1 out of 2 running as a composite GROMACS
+76: This is simulation 0 out of 2 running as a composite GROMACS
 76: multi-simulation job. Setup for this simulation:
 76: 
 76: Using 2 MPI processes
@@ -288268,31 +288592,28 @@
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 1.3%.
-76:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+76:  Average load imbalance: 0.8%.
+76:  The balanceable part of the MD step is 37%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 76: 
-76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
-76: Writing final coordinates.
 76: 
+76: NOTE: 10 % of the run time was spent in domain decomposition,
+76:       2 % of the run time was spent in pair search,
+76:       you might want to increase nstlist (this has no effect on accuracy)
 76: 
-76: Dynamic load balancing report:
-76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 0.3%.
-76:  The balanceable part of the MD step is 37%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.1%.
-76: 
-76: 
Last energy frame read 16 time    0.016         
+76: NOTE: 7 % of the run time was spent communicating energies,
+76:       you might want to increase some nst* mdp options
+76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-76: [       OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (164 ms)
-76: [----------] 2 tests from VV/ReplicaExchangeTest (347 ms total)
+76: [       OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (402 ms)
+76: [----------] 2 tests from VV/ReplicaExchangeTest (828 ms total)
 76: 
 76: [----------] Global test environment tear-down
-76: [==========] 10 tests from 2 test suites ran. (2512 ms total)
+76: [==========] 10 tests from 2 test suites ran. (4297 ms total)
 76: [  PASSED  ] 10 tests.
-76/91 Test #76: MdrunMultiSimReplexEquivalenceTests ..........   Passed    2.77 sec
+76/91 Test #76: MdrunMultiSimReplexEquivalenceTests ..........   Passed    5.06 sec
 test 77
       Start 77: MdrunMpi1RankPmeTests
 
@@ -288302,7 +288623,7 @@
 77: [==========] Running 19 tests from 1 test suite.
 77: [----------] Global test environment set-up.
 77: [----------] 19 tests from ReproducesEnergies/PmeTest
-77: Setting the LD random seed to -67143586
+77: Setting the LD random seed to -3209543
 77: 
 77: Generated 8 of the 10 non-bonded parameter combinations
 77: 
@@ -288325,7 +288646,7 @@
 77: Estimate for the relative computational load of the PME mesh part: 1.00
 77: 
 77: This run will generate roughly 0 Mb of data
-77: Setting the LD random seed to -1079600141
+77: Setting the LD random seed to -85983750
 77: 
 77: Generated 8 of the 10 non-bonded parameter combinations
 77: 
@@ -288404,16 +288725,16 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        1.530        0.765      200.0
+77:        Time:        0.390        0.195      199.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:        2.372       10.118
+77: Performance:        9.302        2.580
 77: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 77: Can not increase nstlist because an NVE ensemble is used
 77: Using 1 MPI process
 77: Using 2 OpenMP threads 
 77: 
-77: [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (13570 ms)
+77: [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (11249 ms)
 77: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto
 77: 
 77: NOTE: The number of threads is not equal to the number of (logical) cpus
@@ -288426,11 +288747,11 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.303        0.151      199.9
+77:        Time:        0.388        0.194      199.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:       11.979        2.003
+77: Performance:        9.343        2.569
 77: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file
-77: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (175 ms)
+77: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (208 ms)
 77: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 77: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 77: Test is being skipped because:
@@ -288469,21 +288790,16 @@
 77: starting mdrun 'spc-and-methanol'
 77: 0 steps,      0.0 ps.
 77: 
-77: NOTE: 28 % of the run time was spent in domain decomposition,
-77:       3 % of the run time was spent in pair search,
+77: NOTE: 18 % of the run time was spent in domain decomposition,
+77:       5 % of the run time was spent in pair search,
 77:       you might want to increase nstlist (this has no effect on accuracy)
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.053        0.027      199.5
+77:        Time:        0.031        0.016      199.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:        3.238        7.412
+77: Performance:        5.512        4.354
 77: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
-77: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-77: Can not increase nstlist because an NVE ensemble is used
-77: Using 1 MPI process
-77: Using 2 OpenMP threads 
-77: 
-77: [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (36687 ms)
+77: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (51938 ms)
 77: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 77: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 77: Test is being skipped because:
@@ -288564,6 +288880,11 @@
 77: 
 77: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms)
 77: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu
+77: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+77: Can not increase nstlist because an NVE ensemble is used
+77: Using 1 MPI process
+77: Using 2 OpenMP threads 
+77: 
 77: 
 77: NOTE: The number of threads is not equal to the number of (logical) cpus
 77:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -288575,11 +288896,11 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.579        0.290      200.0
+77:        Time:        0.387        0.194      199.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:        6.266        3.830
+77: Performance:        9.363        2.563
 77: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file
-77: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (309 ms)
+77: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (207 ms)
 77: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 77: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 77: Test is being skipped because:
@@ -288596,10 +288917,10 @@
 77:     Non-GPU build of GROMACS.
 77: 
 77: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms)
-77: [----------] 19 tests from ReproducesEnergies/PmeTest (50748 ms total)
+77: [----------] 19 tests from ReproducesEnergies/PmeTest (63615 ms total)
 77: 
 77: [----------] Global test environment tear-down
-77: [==========] 19 tests from 1 test suite ran. (50763 ms total)
+77: [==========] 19 tests from 1 test suite ran. (63634 ms total)
 77: [  PASSED  ] 4 tests.
 77: [  SKIPPED ] 15 tests, listed below:
 77: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
@@ -288617,7 +288938,7 @@
 77: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu
 77: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 77: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu
-77/91 Test #77: MdrunMpi1RankPmeTests ........................   Passed   51.17 sec
+77/91 Test #77: MdrunMpi1RankPmeTests ........................   Passed   63.96 sec
 test 78
       Start 78: MdrunMpi2RankPmeTests
 
@@ -288627,7 +288948,7 @@
 78: [==========] Running 19 tests from 1 test suite.
 78: [----------] Global test environment set-up.
 78: [----------] 19 tests from ReproducesEnergies/PmeTest
-78: Setting the LD random seed to -1948411137
+78: Setting the LD random seed to -671664737
 78: 
 78: Generated 8 of the 10 non-bonded parameter combinations
 78: 
@@ -288635,8 +288956,6 @@
 78: 
 78: Excluding 2 bonded neighbours molecule type 'SOL'
 78: 
-78: Number of degrees of freedom in T-Coupling group rest is 12.00
-78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 78: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3
 78: 
 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K
@@ -288652,7 +288971,7 @@
 78: Estimate for the relative computational load of the PME mesh part: 1.00
 78: 
 78: This run will generate roughly 0 Mb of data
-78: Setting the LD random seed to 1879047147
+78: Setting the LD random seed to -1493258321
 78: 
 78: Generated 8 of the 10 non-bonded parameter combinations
 78: 
@@ -288677,6 +288996,8 @@
 78: Estimate for the relative computational load of the PME mesh part: 1.00
 78: 
 78: This run will generate roughly 0 Mb of data
+78: Number of degrees of freedom in T-Coupling group rest is 12.00
+78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]:
 78:   NVE simulation: will use the initial temperature of 1046.791 K for
@@ -288731,32 +289052,27 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 24.8%.
-78:  The balanceable part of the MD step is 27%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 6.7%.
+78:  Average load imbalance: 20.2%.
+78:  The balanceable part of the MD step is 19%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 3.8%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
-78: NOTE: 6.7 % of the available CPU time was lost due to load imbalance
-78:       in the domain decomposition.
-78:       You can consider manually changing the decomposition (option -dd);
-78:       e.g. by using fewer domains along the box dimension in which there is
-78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 8 % of the run time was spent communicating energies,
+78: NOTE: 9 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        4.795        1.199      400.0
+78:        Time:        6.231        1.565      398.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:        1.513       15.858
+78: Performance:        1.160       20.696
 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
-78: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+78: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (16482 ms)
+78: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto
+78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 78: Can not increase nstlist because an NVE ensemble is used
 78: Using 2 MPI processes
 78: Using 2 OpenMP threads per MPI process
 78: 
-78: [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (14641 ms)
-78: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto
 78: 
 78: NOTE: The number of threads is not equal to the number of (logical) cpus
 78:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -288770,23 +289086,21 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 9.5%.
-78:  The balanceable part of the MD step is 33%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 3.1%.
+78:  Average load imbalance: 15.1%.
+78:  The balanceable part of the MD step is 21%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 3.2%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
+78: NOTE: 12 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        1.001        0.250      399.9
+78:        Time:        5.615        1.404      400.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:        7.251        3.310
+78: Performance:        1.293       18.568
 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file
-78: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-78: Can not increase nstlist because an NVE ensemble is used
-78: Using 2 MPI processes
-78: Using 2 OpenMP threads per MPI process
-78: 
-78: [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (273 ms)
+78: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (1516 ms)
 78: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 78: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms)
 78: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu
@@ -288794,6 +289108,11 @@
 78: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto
 78: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms)
 78: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu
+78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+78: Can not increase nstlist because an NVE ensemble is used
+78: Using 2 MPI processes
+78: Using 2 OpenMP threads per MPI process
+78: 
 78: 
 78: NOTE: The number of threads is not equal to the number of (logical) cpus
 78:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -288802,20 +289121,21 @@
 78: starting mdrun 'spc-and-methanol'
 78: 0 steps,      0.0 ps.
 78: 
-78: NOTE: 9 % of the run time was spent communicating energies,
-78:       you might want to increase some nst* mdp options
+78: NOTE: 26 % of the run time was spent in domain decomposition,
+78:       5 % of the run time was spent in pair search,
+78:       you might want to increase nstlist (this has no effect on accuracy)
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.781        0.195      399.8
+78:        Time:        0.470        0.130      362.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:        0.442       54.256
+78: Performance:        0.667       35.988
 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 78: Can not increase nstlist because an NVE ensemble is used
 78: Using 2 MPI processes
 78: Using 2 OpenMP threads per MPI process
 78: 
-78: [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (42801 ms)
+78: [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (92445 ms)
 78: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 78: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms)
 78: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu
@@ -288832,16 +289152,16 @@
 78: Writing final coordinates.
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        5.058        1.265      399.9
+78:        Time:        1.388        0.349      397.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:        1.435       16.730
+78: Performance:        5.198        4.617
 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 78: Can not increase nstlist because an NVE ensemble is used
 78: Using 2 MPI processes
 78: Using 2 OpenMP threads per MPI process
 78: 
-78: [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (8063 ms)
+78: [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (11687 ms)
 78: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto
 78: 
 78: NOTE: The number of threads is not equal to the number of (logical) cpus
@@ -288854,16 +289174,16 @@
 78: Writing final coordinates.
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        4.657        1.164      399.9
+78:        Time:        1.627        0.408      399.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:        1.558       15.401
+78: Performance:        4.451        5.392
 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
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Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 78: Can not increase nstlist because an NVE ensemble is used
 78: Using 2 MPI processes
 78: Using 2 OpenMP threads per MPI process
 78: 
-78: [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (1303 ms)
+78: [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (447 ms)
 78: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu
 78: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (0 ms)
 78: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu
@@ -288880,21 +289200,21 @@
 78: 0 steps,      0.0 ps.
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.159        0.040      396.2
+78:        Time:        0.339        0.088      386.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:        2.147       11.179
+78: Performance:        0.984       24.385
 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file
-78: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-78: Can not increase nstlist because an NVE ensemble is used
-78: Using 2 MPI processes
-78: Using 2 OpenMP threads per MPI process
-78: 
-78: [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (25432 ms)
+78: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (54220 ms)
 78: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu
 78: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (0 ms)
 78: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu
 78: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms)
 78: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu
+78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+78: Can not increase nstlist because an NVE ensemble is used
+78: Using 2 MPI processes
+78: Using 2 OpenMP threads per MPI process
+78: 
 78: 
 78: NOTE: The number of threads is not equal to the number of (logical) cpus
 78:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -288907,35 +289227,29 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 32.5%.
-78:  The balanceable part of the MD step is 25%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 8.3%.
-78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+78:  DLB was off during the run due to low measured imbalance.
+78:  Average load imbalance: 7.9%.
+78:  The balanceable part of the MD step is 22%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 1.7%.
 78: 
-78: NOTE: 8.3 % of the available CPU time was lost due to load imbalance
-78:       in the domain decomposition.
-78:       You can consider manually changing the decomposition (option -dd);
-78:       e.g. by using fewer domains along the box dimension in which there is
-78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 8 % of the run time was spent communicating energies,
+78: NOTE: 12 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:       11.025        2.756      400.0
+78:        Time:        6.877        1.720      399.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:        0.658       36.459
+78: Performance:        1.055       22.752
 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file
-78: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (2927 ms)
+78: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (1926 ms)
 78: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 78: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu (0 ms)
 78: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu
 78: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms)
-78: [----------] 19 tests from ReproducesEnergies/PmeTest (95445 ms total)
+78: [----------] 19 tests from ReproducesEnergies/PmeTest (178737 ms total)
 78: 
 78: [----------] Global test environment tear-down
-78: [==========] 19 tests from 1 test suite ran. (95476 ms total)
+78: [==========] 19 tests from 1 test suite ran. (178776 ms total)
 78: [  PASSED  ] 7 tests.
 78: [  SKIPPED ] 12 tests, listed below:
 78: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
@@ -288950,7 +289264,7 @@
 78: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu
 78: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 78: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu
-78/91 Test #78: MdrunMpi2RankPmeTests ........................   Passed   96.04 sec
+78/91 Test #78: MdrunMpi2RankPmeTests ........................   Passed  179.39 sec
 test 79
       Start 79: MdrunCoordinationBasicTests1Rank
 
@@ -288971,6 +289285,9 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (1)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -288978,6 +289295,16 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
+79: 
 79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
@@ -288988,26 +289315,13 @@
 79: NOTE: Thread affinity was not set.
 79: starting mdrun 'Argon'
 79: 16 steps,      0.0 ps.
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
 79: 
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.002        0.002       97.9
+79:        Time:        0.002        0.002       97.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:      878.579        0.027
+79: Performance:      847.749        0.028
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -289018,6 +289332,9 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (1)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -289025,6 +289342,16 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
+79: 
 79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
@@ -289039,9 +289366,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.001        0.001       95.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2292.740        0.010
+79: Performance:     2072.878        0.012
 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -289059,6 +289386,9 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -289066,6 +289396,16 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
+79: 
 79: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   COM removal frequency is set to (1).
 79:   Other settings require a global communication frequency of 4.
@@ -289088,38 +289428,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2500.241        0.010
+79: Performance:     2609.315        0.009
 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 79:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -289130,6 +289444,9 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -289137,6 +289454,16 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
+79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   COM removal frequency is set to (1).
 79:   Other settings require a global communication frequency of 100.
@@ -289161,7 +289488,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2528.979        0.009
+79: Performance:     2322.999        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 79: 
@@ -289175,6 +289502,9 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -289182,6 +289512,16 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
+79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   COM removal frequency is set to (1).
 79:   Other settings require a global communication frequency of 100.
@@ -289203,36 +289543,10 @@
 79: 
 79: Writing final coordinates.
 79: 
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       94.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2561.577        0.009
+79: Performance:     2451.490        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 79: 
@@ -289246,6 +289560,9 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -289253,6 +289570,16 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
+79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   COM removal frequency is set to (1).
 79:   Other settings require a global communication frequency of 100.
@@ -289275,29 +289602,16 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.9
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2518.640        0.010
+79: Performance:     2316.884        0.010
 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (31 ms)
-79: [----------] 1 test from BasicPropagators/PeriodicActionsTest (32 ms total)
+79: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (87 ms)
+79: [----------] 1 test from BasicPropagators/PeriodicActionsTest (89 ms total)
 79: 
 79: [----------] Global test environment tear-down
-79: [==========] 1 test from 1 test suite ran. (36 ms total)
+79: [==========] 1 test from 1 test suite ran. (102 ms total)
 79: [  PASSED  ] 1 test.
 79/91 Test #79: MdrunCoordinationBasicTests1Rank .............   Passed    0.45 sec
 test 80
@@ -289320,6 +289634,9 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
+80: 
+80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -289327,11 +289644,6 @@
 80:   determining the Verlet buffer size
 80: 
 80: 
-80: There were 3 NOTEs
-80: Generated 1 of the 1 non-bonded parameter combinations
-80: 
-80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -289341,6 +289653,8 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: 
+80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -289359,18 +289673,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.2%.
+80:  Average load imbalance: 2.5%.
 80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+80:  Part of the total run time spent waiting due to load imbalance: 1.3%.
 80: 
 80: 
-80: NOTE: 38 % of the run time was spent communicating energies,
+80: NOTE: 39 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      195.4
+80:        Time:        0.004        0.002      195.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:      734.979        0.033
+80: Performance:      707.870        0.034
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -289384,19 +289698,12 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
 80: 
-80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
@@ -289407,12 +289714,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: 
 80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -289433,18 +289734,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.2%.
-80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+80:  Average load imbalance: 3.1%.
+80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.6%.
 80: 
 80: 
 80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.3
+80:        Time:        0.002        0.001      190.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1550.225        0.015
+80: Performance:     1640.637        0.015
 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
@@ -289464,6 +289765,9 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
+80: 
+80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -289471,6 +289775,16 @@
 80:   determining the Verlet buffer size
 80: 
 80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
+80: 
 80: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   COM removal frequency is set to (1).
 80:   Other settings require a global communication frequency of 4.
@@ -289497,21 +289811,24 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.6%.
-80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 4.9%.
+80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.3%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      140.6
+80:        Time:        0.002        0.001      189.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1332.741        0.018
+80: Performance:     1780.776        0.013
 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -289523,24 +289840,15 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
-80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
 80: 
-80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
@@ -289551,12 +289859,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: 
 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   COM removal frequency is set to (1).
@@ -289585,18 +289887,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 3.0%.
-80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+80:  Average load imbalance: 3.3%.
+80:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
 80:  Part of the total run time spent waiting due to load imbalance: 1.4%.
 80: 
 80: 
-80: NOTE: 34 % of the run time was spent communicating energies,
+80: NOTE: 36 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.9
+80:        Time:        0.002        0.001      190.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1671.803        0.014
+80: Performance:     1614.623        0.015
 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
@@ -289618,6 +289920,19 @@
 80:   NVE simulation: will use the initial temperature of 68.810 K for
 80:   determining the Verlet buffer size
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
+80: 
+80: Excluding 1 bonded neighbours molecule type 'Argon'
+80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
 80: 
 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   COM removal frequency is set to (1).
@@ -289646,20 +289961,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.0%.
-80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+80:  Average load imbalance: 5.2%.
+80:  The balanceable part of the MD step is 1%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 0.0%.
 80: 
 80: 
-80: NOTE: 35 % of the run time was spent communicating energies,
+80: NOTE: 62 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.0
+80:        Time:        0.042        0.021      199.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1694.333        0.014
-80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+80: Performance:       69.350        0.346
 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: 
@@ -289673,9 +289986,17 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
+80: 
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
@@ -289686,13 +290007,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (67 ms)
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: 
 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   COM removal frequency is set to (1).
@@ -289720,29 +290034,31 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.7%.
-80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 4.7%.
+80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.2%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 35 % of the run time was spent communicating energies,
+80: NOTE: 34 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.7
+80:        Time:        0.002        0.001      189.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1664.800        0.014
+80: Performance:     1746.695        0.014
 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-80: [----------] 1 test from BasicPropagators/PeriodicActionsTest (71 ms total)
+80: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (218 ms)
+80: [----------] 1 test from BasicPropagators/PeriodicActionsTest (236 ms total)
 80: 
 80: [----------] Global test environment tear-down
-80: [==========] 1 test from 1 test suite ran. (87 ms total)
+80: [==========] 1 test from 1 test suite ran. (279 ms total)
 80: [  PASSED  ] 1 test.
-80/91 Test #80: MdrunCoordinationBasicTests2Ranks ............   Passed    0.87 sec
+80/91 Test #80: MdrunCoordinationBasicTests2Ranks ............   Passed    0.74 sec
 test 81
       Start 81: MdrunCoordinationCouplingTests1Rank
 
@@ -289766,12 +290082,6 @@
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-81:   NVE simulation: will use the initial temperature of 68.810 K for
-81:   determining the Verlet buffer size
-81: 
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 81: 
@@ -289782,6 +290092,12 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: Number of degrees of freedom in T-Coupling group System is 33.00
+81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+81:   NVE simulation: will use the initial temperature of 68.810 K for
+81:   determining the Verlet buffer size
+81: 
 81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -289797,9 +290113,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.002        0.002       97.9
+81:        Time:        0.002        0.002       97.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:      852.323        0.028
+81: Performance:      929.761        0.026
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -289813,12 +290129,6 @@
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-81:   NVE simulation: will use the initial temperature of 68.810 K for
-81:   determining the Verlet buffer size
-81: 
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 81: 
@@ -289829,6 +290139,12 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: Number of degrees of freedom in T-Coupling group System is 33.00
+81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+81:   NVE simulation: will use the initial temperature of 68.810 K for
+81:   determining the Verlet buffer size
+81: 
 81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -289844,9 +290160,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.6
+81:        Time:        0.001        0.001       91.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2339.762        0.010
+81: Performance:     2309.934        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -289859,6 +290175,12 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (4)
 81: 
+81: Number of degrees of freedom in T-Coupling group System is 33.00
+81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+81:   NVE simulation: will use the initial temperature of 68.810 K for
+81:   determining the Verlet buffer size
+81: 
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -289872,12 +290194,6 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-81:   NVE simulation: will use the initial temperature of 68.810 K for
-81:   determining the Verlet buffer size
-81: 
 81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   COM removal frequency is set to (5).
@@ -289901,9 +290217,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       95.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2602.701        0.009
+81: Performance:     2790.124        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -289917,12 +290233,6 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-81:   NVE simulation: will use the initial temperature of 68.810 K for
-81:   determining the Verlet buffer size
-81: 
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -289936,6 +290246,12 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: Number of degrees of freedom in T-Coupling group System is 33.00
+81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+81:   NVE simulation: will use the initial temperature of 68.810 K for
+81:   determining the Verlet buffer size
+81: 
 81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   COM removal frequency is set to (5).
@@ -289959,9 +290275,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.9
+81:        Time:        0.001        0.001       90.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2558.386        0.009
+81: Performance:     2600.504        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 81: 
@@ -290017,9 +290333,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.6
+81:        Time:        0.001        0.001       94.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2576.576        0.009
+81: Performance:     2629.361        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 81: 
@@ -290036,17 +290352,6 @@
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (57 ms)
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -290076,12 +290381,36 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.1
+81:        Time:        0.001        0.001       94.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2543.598        0.009
+81: Performance:     2624.880        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (98 ms)
 81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -290121,22 +290450,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.0
+81:        Time:        0.001        0.001       95.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1975.816        0.012
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
+81: Performance:     1926.390        0.012
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -290153,6 +290469,19 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -290174,24 +290503,11 @@
 81: 16 steps,      0.0 ps.
 81: 
 81: Writing final coordinates.
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.2
+81:        Time:        0.001        0.001       95.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2181.513        0.011
+81: Performance:     2300.446        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -290229,7 +290545,16 @@
 81: NOTE: Thread affinity was not set.
 81: starting mdrun 'Argon'
 81: 16 steps,      0.0 ps.
-81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Writing final coordinates.
+81: 
+81:                Core t (s)   Wall t (s)        (%)
+81:        Time:        0.001        0.001       94.6
+81:                  (ns/day)    (hour/ns)
+81: Performance:     2502.272        0.010
+81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
+81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: 
@@ -290243,15 +290568,6 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
-81: Writing final coordinates.
-81: 
-81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.6
-81:                  (ns/day)    (hour/ns)
-81: Performance:     2444.680        0.010
-81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
-81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -290268,12 +290584,6 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
-81:   NVE simulation: will use the initial temperature of 68.810 K for
-81:   determining the Verlet buffer size
-81: 
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -290287,6 +290597,12 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: Number of degrees of freedom in T-Coupling group System is 33.00
+81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
+81:   NVE simulation: will use the initial temperature of 68.810 K for
+81:   determining the Verlet buffer size
+81: 
 81: 
 81: There were 3 NOTEs
 81: 
@@ -290304,9 +290620,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.5
+81:        Time:        0.001        0.001       93.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2540.451        0.009
+81: Performance:     2509.407        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 81: 
@@ -290326,25 +290642,15 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 81:   NVE simulation: will use the initial temperature of 68.810 K for
 81:   determining the Verlet buffer size
 81: 
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 3 NOTEs
 81: 
@@ -290362,12 +290668,22 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.5
+81:        Time:        0.001        0.001       94.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2494.167        0.010
+81: Performance:     2619.300        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -290384,6 +290700,9 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -290407,14 +290726,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.5
+81:        Time:        0.001        0.001       94.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2249.213        0.011
+81: Performance:     2578.733        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 81: 
@@ -290425,8 +290741,12 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (27 ms)
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (90 ms)
 81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: 
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -290443,6 +290763,15 @@
 81:   NVE simulation: will use the initial temperature of 68.810 K for
 81:   determining the Verlet buffer size
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -290460,7 +290789,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       95.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1889.173        0.013
+81: Performance:     2017.882        0.012
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -290471,28 +290800,15 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (1)
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 81:   NVE simulation: will use the initial temperature of 68.810 K for
 81:   determining the Verlet buffer size
 81: 
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 81: 
@@ -290518,9 +290834,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.4
+81:        Time:        0.001        0.001       95.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2226.452        0.011
+81: Performance:     2262.429        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -290554,29 +290870,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.3
+81:        Time:        0.001        0.001       94.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2609.315        0.009
+81: Performance:     2596.120        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
-81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
-81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-81:   your simulation.
-81: 
-81: 
-81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
-81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
-81:   setting nstcomm equal to nstcalcenergy for less overhead
-81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
-81:   NVE simulation: will use the initial temperature of 68.810 K for
-81:   determining the Verlet buffer size
-81: 
-81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: 
@@ -290589,6 +290888,17 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
+81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+81:   your simulation.
+81: 
+81: 
+81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
+81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
+81:   setting nstcomm equal to nstcalcenergy for less overhead
+81: 
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -290602,6 +290912,12 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: Number of degrees of freedom in T-Coupling group System is 33.00
+81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
+81:   NVE simulation: will use the initial temperature of 68.810 K for
+81:   determining the Verlet buffer size
+81: 
 81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -290617,9 +290933,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.5
+81:        Time:        0.001        0.001       94.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2455.398        0.010
+81: Performance:     2518.640        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 81: 
@@ -290639,19 +290955,6 @@
 81:   NVE simulation: will use the initial temperature of 68.810 K for
 81:   determining the Verlet buffer size
 81: 
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -290667,11 +290970,24 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.1
+81:        Time:        0.001        0.001       94.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2484.110        0.010
+81: Performance:     2403.665        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -290686,12 +291002,6 @@
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
-81:   NVE simulation: will use the initial temperature of 68.810 K for
-81:   determining the Verlet buffer size
-81: 
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 81: 
@@ -290702,6 +291012,13 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (90 ms)
+81: Number of degrees of freedom in T-Coupling group System is 33.00
+81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
+81:   NVE simulation: will use the initial temperature of 68.810 K for
+81:   determining the Verlet buffer size
+81: 
 81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -290717,13 +291034,13 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.3
+81:        Time:        0.001        0.001       93.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2477.119        0.010
+81: Performance:     2401.791        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (28 ms)
 81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
+81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -290734,16 +291051,15 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (1)
 81: 
-81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: 
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   NVE simulation: will use the initial temperature of 68.810 K for
 81:   determining the Verlet buffer size
 81: 
-81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -290768,9 +291084,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.1
+81:        Time:        0.001        0.001       95.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1927.595        0.012
+81: Performance:     2009.982        0.012
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -290781,9 +291097,6 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (1)
 81: 
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -290791,16 +291104,6 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
@@ -290815,12 +291118,25 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.6
+81:        Time:        0.001        0.001       95.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2288.482        0.010
+81: Performance:     2239.402        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -290833,12 +291149,6 @@
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
-81:   NVE simulation: will use the initial temperature of 68.810 K for
-81:   determining the Verlet buffer size
-81: 
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 81: 
@@ -290849,6 +291159,12 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: Number of degrees of freedom in T-Coupling group System is 33.00
+81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
+81:   NVE simulation: will use the initial temperature of 68.810 K for
+81:   determining the Verlet buffer size
+81: 
 81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -290864,9 +291180,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       94.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2650.858        0.009
+81: Performance:     2696.102        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -290883,12 +291199,6 @@
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
-81:   NVE simulation: will use the initial temperature of 68.810 K for
-81:   determining the Verlet buffer size
-81: 
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 81: 
@@ -290899,6 +291209,12 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: Number of degrees of freedom in T-Coupling group System is 33.00
+81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
+81:   NVE simulation: will use the initial temperature of 68.810 K for
+81:   determining the Verlet buffer size
+81: 
 81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -290914,9 +291230,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       94.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2508.385        0.010
+81: Performance:     2500.241        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 81: 
@@ -290964,9 +291280,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       94.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2464.237        0.010
+81: Performance:     2425.431        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 81: 
@@ -291014,12 +291330,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       94.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2437.908        0.010
+81: Performance:     2413.080        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (29 ms)
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (98 ms)
 81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -291063,7 +291379,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2011.951        0.012
+81: Performance:     1979.625        0.012
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291104,9 +291420,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.2
+81:        Time:        0.005        0.005       99.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2295.303        0.010
+81: Performance:      308.709        0.078
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -291119,8 +291435,21 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (4)
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 2.
@@ -291130,7 +291459,7 @@
 81: 
 81: 
 81: There were 3 NOTEs
-81: romacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 81: 
 81: Using 1 MPI process
@@ -291144,24 +291473,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.000        0.001       94.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2697.283        0.009
+81: Performance:     2785.079        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-81: Reading file /build/reproducible-path/gGenerated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291173,8 +291489,21 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 2.
@@ -291198,24 +291527,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       94.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2596.120        0.009
-81: odicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
+81: Performance:     2540.451        0.009
+81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriGenerated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291227,8 +291543,21 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 2.
@@ -291248,26 +291577,13 @@
 81: NOTE: Thread affinity was not set.
 81: starting mdrun 'Argon'
 81: 16 steps,      0.0 ps.
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       94.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2426.386        0.010
+81: Performance:     2620.414        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 81: 
@@ -291281,8 +291597,21 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 2.
@@ -291300,19 +291629,6 @@
 81: 
 81: 
 81: NOTE: Thread affinity was not set.
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: starting mdrun 'Argon'
 81: 16 steps,      0.0 ps.
 81: 
@@ -291321,9 +291637,11 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       94.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2602.701        0.009
+81: Performance:     2523.799        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (70 ms)
+81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291340,17 +291658,10 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 2 NOTEs
-81: 
-81: There was 1 WARNING
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (27 ms)
-81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -291361,6 +291672,11 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 2 NOTEs
+81: 
+81: There was 1 WARNING
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 81: 
 81: Using 1 MPI process
@@ -291374,9 +291690,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.001        0.001       95.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1930.615        0.012
+81: Performance:     1955.744        0.012
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291393,10 +291709,10 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -291425,9 +291741,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.2
+81:        Time:        0.001        0.001       91.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2361.285        0.010
+81: Performance:     2229.676        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -291446,8 +291762,21 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 2 NOTEs
 81: 
 81: There was 1 WARNING
@@ -291465,25 +291794,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       93.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2496.189        0.010
+81: Performance:     2704.387        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
-81: 
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -291500,8 +291816,21 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 2 NOTEs
 81: 
 81: There was 1 WARNING
@@ -291519,24 +291848,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.5
+81:        Time:        0.001        0.001       94.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2501.256        0.010
+81: Performance:     2535.224        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291554,8 +291870,21 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 2 NOTEs
 81: 
 81: There was 1 WARNING
@@ -291573,22 +291902,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       94.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2487.119        0.010
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
+81: Performance:     2433.094        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 81: 
@@ -291608,8 +291924,21 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 2 NOTEs
 81: 
 81: There was 1 WARNING
@@ -291623,28 +291952,17 @@
 81: NOTE: Thread affinity was not set.
 81: starting mdrun 'Argon'
 81: 16 steps,      0.0 ps.
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.6
+81:        Time:        0.001        0.001       94.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2310.800        0.010
+81: Performance:     2346.893        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (63 ms)
+81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291655,15 +291973,10 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (1)
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 2 NOTEs
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (27 ms)
-81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -291674,6 +291987,9 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 2 NOTEs
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 81: 
 81: Using 1 MPI process
@@ -291687,9 +292003,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.8
+81:        Time:        0.001        0.001       95.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1978.989        0.012
+81: Performance:     1920.983        0.012
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291700,8 +292016,21 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (1)
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 2 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -291717,14 +292046,25 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.1
+81:        Time:        0.001        0.001       94.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2220.034        0.011
+81: Performance:     2267.425        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
+81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+81:   your simulation.
+81: 
+81: 
+81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
+81:   Setting nstcalcenergy (100) equal to nstenergy (4)
+81: 
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -291735,17 +292075,6 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
-81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-81:   your simulation.
-81: 
-81: 
-81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
-81:   Setting nstcalcenergy (100) equal to nstenergy (4)
-81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: There were 2 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -291762,14 +292091,26 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.6
+81:        Time:        0.001        0.001       94.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2469.176        0.010
+81: Performance:     2545.700        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
+81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+81:   your simulation.
+81: 
+81: 
+81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
+81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
+81:   setting nstcomm equal to nstcalcenergy for less overhead
+81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -291781,18 +292122,6 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
-81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
-81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-81:   your simulation.
-81: 
-81: 
-81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
-81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
-81:   setting nstcomm equal to nstcalcenergy for less overhead
-81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
 81: There were 2 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -291808,14 +292137,26 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.3
+81:        Time:        0.001        0.001       93.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2452.466        0.010
+81: Performance:     2337.099        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
+81: 
+81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
+81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+81:   your simulation.
+81: 
+81: 
+81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
+81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
+81:   setting nstcomm equal to nstcalcenergy for less overhead
+81: 
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -291827,18 +292168,6 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
-81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
-81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-81:   your simulation.
-81: 
-81: 
-81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
-81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
-81:   setting nstcomm equal to nstcalcenergy for less overhead
-81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
 81: There were 2 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -291850,26 +292179,13 @@
 81: NOTE: Thread affinity was not set.
 81: starting mdrun 'Argon'
 81: 16 steps,      0.0 ps.
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.6
+81:        Time:        0.001        0.001       94.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2362.191        0.010
+81: Performance:     2367.638        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 81: 
@@ -291883,22 +292199,10 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 2 NOTEs
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-81: 
-81: Using 1 MPI process
-81: Using 1 OpenMP thread 
-81: 
-81: 
-81: NOTE: Thread affinity was not set.
-81: starting mdrun 'Argon'
-81: 16 steps,      0.0 ps.
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -291910,14 +292214,28 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
+81: There were 2 NOTEs
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+81: 
+81: Using 1 MPI process
+81: Using 1 OpenMP thread 
+81: 
+81: 
+81: NOTE: Thread affinity was not set.
+81: starting mdrun 'Argon'
+81: 16 steps,      0.0 ps.
+81: 
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.4
+81:        Time:        0.005        0.005       99.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2472.148        0.010
+81: Performance:      306.558        0.078
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (73 ms)
+81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291928,15 +292246,10 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (1)
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 2 NOTEs
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (27 ms)
-81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -291947,6 +292260,9 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 2 NOTEs
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 81: 
 81: Using 1 MPI process
@@ -291960,9 +292276,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.6
+81:        Time:        0.001        0.001       95.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1966.356        0.012
+81: Performance:     1889.173        0.013
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291973,10 +292289,10 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (1)
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -292003,9 +292319,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.6
+81:        Time:        0.001        0.001       95.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2182.286        0.011
+81: Performance:     2267.425        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -292018,8 +292334,21 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (4)
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 2 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -292035,14 +292364,26 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       94.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2504.306        0.010
+81: Performance:     2484.110        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+81:   your simulation.
+81: 
+81: 
+81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
+81:   setting nstcomm equal to nstcalcenergy for less overhead
+81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -292054,18 +292395,6 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
-81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-81:   your simulation.
-81: 
-81: 
-81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
-81:   setting nstcomm equal to nstcalcenergy for less overhead
-81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
 81: There were 2 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -292081,14 +292410,26 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       94.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2468.187        0.010
+81: Performance:     2367.638        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
+81: 
+81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+81:   your simulation.
+81: 
+81: 
+81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
+81:   setting nstcomm equal to nstcalcenergy for less overhead
+81: 
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -292100,18 +292441,6 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
-81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-81:   your simulation.
-81: 
-81: 
-81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
-81:   setting nstcomm equal to nstcalcenergy for less overhead
-81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
 81: There were 2 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -292123,26 +292452,13 @@
 81: NOTE: Thread affinity was not set.
 81: starting mdrun 'Argon'
 81: 16 steps,      0.0 ps.
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.7
+81:        Time:        0.001        0.001       94.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1747.686        0.014
+81: Performance:     2505.325        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 81: 
@@ -292156,20 +292472,10 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 2 NOTEs
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-81: 
-81: Using 1 MPI process
-81: Using 1 OpenMP thread 
-81: 
-81: 
-81: NOTE: Thread affinity was not set.
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -292180,17 +292486,29 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 2 NOTEs
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+81: 
+81: Using 1 MPI process
+81: Using 1 OpenMP thread 
+81: 
+81: 
+81: NOTE: Thread affinity was not set.
 81: starting mdrun 'Argon'
 81: 16 steps,      0.0 ps.
 81: 
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       94.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2477.119        0.010
+81: Performance:     2383.208        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (66 ms)
+81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292206,14 +292524,10 @@
 81:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 81:   1
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 3 NOTEs
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (28 ms)
-81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -292224,6 +292538,8 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 81: 
@@ -292240,7 +292556,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       95.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2072.181        0.012
+81: Performance:     2082.689        0.012
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292256,8 +292572,21 @@
 81:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 81:   1
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -292273,24 +292602,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.3
+81:        Time:        0.001        0.001       95.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2382.287        0.010
+81: Performance:     2271.605        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292306,8 +292622,21 @@
 81:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 81:   1
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 2.
@@ -292331,25 +292660,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.000        0.001       94.8
+81:        Time:        0.005        0.005       99.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2785.079        0.009
+81: Performance:      311.613        0.077
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
-81: 
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -292365,8 +292681,21 @@
 81:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 81:   1
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 2.
@@ -292390,24 +292719,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       94.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2484.110        0.010
+81: Performance:     2482.109        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292424,8 +292740,21 @@
 81:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 81:   1
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 2.
@@ -292449,24 +292778,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       94.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2634.984        0.009
+81: Performance:     2671.550        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292483,8 +292799,21 @@
 81:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 81:   1
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 2.
@@ -292504,28 +292833,17 @@
 81: NOTE: Thread affinity was not set.
 81: starting mdrun 'Argon'
 81: 16 steps,      0.0 ps.
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       94.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2426.386        0.010
+81: Performance:     2480.110        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (67 ms)
+81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292547,22 +292865,10 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 3 NOTEs
-81: 
-81: There was 1 WARNING
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-81: 
-81: Using 1 MPI process
-81: Using 1 OpenMP thread 
-81: 
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (27 ms)
-81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -292574,6 +292880,16 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
+81: There were 3 NOTEs
+81: 
+81: There was 1 WARNING
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+81: 
+81: Using 1 MPI process
+81: Using 1 OpenMP thread 
+81: 
+81: 
 81: NOTE: Thread affinity was not set.
 81: starting mdrun 'Argon'
 81: 16 steps,      0.0 ps.
@@ -292581,9 +292897,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.001        0.001       95.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1976.450        0.012
+81: Performance:     1902.005        0.013
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292605,14 +292921,10 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 3 NOTEs
-81: 
-81: There was 1 WARNING
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -292623,6 +292935,10 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 3 NOTEs
+81: 
+81: There was 1 WARNING
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 81: 
@@ -292637,9 +292953,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       94.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2348.682        0.010
+81: Performance:     2232.099        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -292660,12 +292976,13 @@
 81: 
 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 81:   The Berendsen barostat does not generate any strictly correct ensemble,
-81: nion).
+81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
-81:   and should not be used for new production simulations (in our opiGenerated 1 of the 1 non-bonded parameter combinations
+81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -292676,7 +292993,6 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
-81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: There were 3 NOTEs
 81: 
@@ -292695,9 +293011,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.5
+81:        Time:        0.001        0.001       93.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2693.745        0.009
+81: Performance:     2526.905        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -292722,8 +293038,21 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 3 NOTEs
 81: 
 81: There was 1 WARNING
@@ -292741,24 +293070,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       94.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2401.791        0.010
+81: Performance:     2416.867        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292781,8 +293097,21 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 3 NOTEs
 81: 
 81: There was 1 WARNING
@@ -292800,24 +293129,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       94.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2590.662        0.009
+81: Performance:     2409.305        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292840,8 +293156,21 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 3 NOTEs
 81: 
 81: There was 1 WARNING
@@ -292859,24 +293188,13 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.5
+81:        Time:        0.001        0.001       94.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2441.773        0.010
+81: Performance:     2410.248        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (69 ms)
+81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292892,24 +293210,10 @@
 81:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 81:   1
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 3 NOTEs
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-81: 
-81: Using 1 MPI process
-81: Using 1 OpenMP thread 
-81: 
-81: 
-81: NOTE: Thread affinity was not set.
-81: starting mdrun 'Argon'
-81: 16 steps,      0.0 ps.
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (27 ms)
-81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -292921,12 +293225,24 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
+81: There were 3 NOTEs
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+81: 
+81: Using 1 MPI process
+81: Using 1 OpenMP thread 
+81: 
+81: 
+81: NOTE: Thread affinity was not set.
+81: starting mdrun 'Argon'
+81: 16 steps,      0.0 ps.
+81: 
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.1
+81:        Time:        0.001        0.001       95.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1133.504        0.021
+81: Performance:     1839.532        0.013
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292942,12 +293258,10 @@
 81:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 81:   1
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 3 NOTEs
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -292958,6 +293272,8 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 81: 
@@ -292972,9 +293288,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.2
+81:        Time:        0.001        0.001       95.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2307.338        0.010
+81: Performance:     2173.049        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -292997,8 +293313,6 @@
 81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
-81: There were 3 NOTEs
-81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -293008,6 +293322,8 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 81: 
@@ -293024,7 +293340,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       94.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2647.440        0.009
+81: Performance:     2541.499        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -293073,9 +293389,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       94.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2431.174        0.010
+81: Performance:     2384.131        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 81: 
@@ -293124,9 +293440,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.6
+81:        Time:        0.001        0.001       94.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2461.284        0.010
+81: Performance:     2368.548        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 81: 
@@ -293175,12 +293491,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.3
+81:        Time:        0.001        0.001       94.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2559.449        0.009
+81: Performance:     2436.944        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (28 ms)
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (70 ms)
 81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -293227,9 +293543,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.001        0.001       95.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1976.450        0.012
+81: Performance:     2005.402        0.012
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -293275,9 +293591,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.2
+81:        Time:        0.001        0.001       94.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2325.630        0.010
+81: Performance:     2205.726        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -293325,9 +293641,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.6
+81:        Time:        0.001        0.001       94.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2446.622        0.010
+81: Performance:     2557.324        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -293376,9 +293692,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.3
+81:        Time:        0.001        0.001       94.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2540.451        0.009
+81: Performance:     2361.285        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 81: 
@@ -293397,10 +293713,10 @@
 81:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 81:   1
 81: 
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -293427,9 +293743,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       94.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2504.306        0.010
+81: Performance:     2459.319        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 81: 
@@ -293478,12 +293794,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.4
+81:        Time:        0.001        0.001       94.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2502.272        0.010
+81: Performance:     2497.201        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (30 ms)
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (70 ms)
 81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -293525,9 +293841,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.8
+81:        Time:        0.001        0.001       96.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1938.513        0.012
+81: Performance:     2018.543        0.012
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -293568,9 +293884,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.8
+81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2359.477        0.010
+81: Performance:     2389.679        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -293588,6 +293904,16 @@
 81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 4.
@@ -293611,22 +293937,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.6
+81:        Time:        0.001        0.001       95.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2722.313        0.009
+81: Performance:     2542.548        0.009
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -293637,8 +293953,21 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 100.
@@ -293664,12 +293993,24 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       95.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2432.133        0.010
+81: Performance:     2429.256        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
+81: 
+81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+81:   your simulation.
+81: 
+81: 
+81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
+81:   setting nstcomm equal to nstcalcenergy for less overhead
+81: 
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -293681,18 +294022,6 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
-81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-81:   your simulation.
-81: 
-81: 
-81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
-81:   setting nstcomm equal to nstcalcenergy for less overhead
-81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 100.
@@ -293716,14 +294045,26 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.6
+81:        Time:        0.001        0.001       95.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2423.522        0.010
+81: Performance:     2431.174        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
+81: 
+81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+81:   your simulation.
+81: 
+81: 
+81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
+81:   setting nstcomm equal to nstcalcenergy for less overhead
+81: 
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -293735,18 +294076,6 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
-81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-81:   your simulation.
-81: 
-81: 
-81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
-81:   setting nstcomm equal to nstcalcenergy for less overhead
-81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 100.
@@ -293772,23 +294101,10 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       95.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2427.342        0.010
+81: Performance:     2341.541        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (27 ms)
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (68 ms)
 81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
@@ -293806,8 +294122,21 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 2 NOTEs
 81: 
 81: There was 1 WARNING
@@ -293825,22 +294154,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.1
+81:        Time:        0.001        0.001       96.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1893.237        0.013
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
+81: Performance:     1858.399        0.013
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -293857,8 +294173,21 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 2 NOTEs
 81: 
 81: There was 1 WARNING
@@ -293872,26 +294201,13 @@
 81: NOTE: Thread affinity was not set.
 81: starting mdrun 'Argon'
 81: 16 steps,      0.0 ps.
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.8
+81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2080.579        0.012
+81: Performance:     2161.612        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -293910,20 +294226,10 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 2 NOTEs
-81: 
-81: There was 1 WARNING
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-81: 
-81: Using 1 MPI process
-81: Using 1 OpenMP thread 
-81: 
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -293935,6 +294241,16 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
+81: There were 2 NOTEs
+81: 
+81: There was 1 WARNING
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+81: 
+81: Using 1 MPI process
+81: Using 1 OpenMP thread 
+81: 
+81: 
 81: NOTE: Thread affinity was not set.
 81: starting mdrun 'Argon'
 81: 16 steps,      0.0 ps.
@@ -293942,9 +294258,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.2
+81:        Time:        0.001        0.001       95.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2515.555        0.010
+81: Performance:     2493.158        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -293964,15 +294280,10 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 2 NOTEs
-81: 
-81: There was 1 WARNING
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -293983,6 +294294,11 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 2 NOTEs
+81: 
+81: There was 1 WARNING
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 81: 
 81: Using 1 MPI process
@@ -293996,9 +294312,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.6
+81:        Time:        0.001        0.001       95.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2480.110        0.010
+81: Performance:     2295.303        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 81: 
@@ -294018,14 +294334,10 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 2 NOTEs
-81: 
-81: There was 1 WARNING
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -294036,6 +294348,10 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 2 NOTEs
+81: 
+81: There was 1 WARNING
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 81: 
@@ -294050,9 +294366,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.4
+81:        Time:        0.001        0.001       95.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2361.285        0.010
+81: Performance:     2279.169        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 81: 
@@ -294077,6 +294393,16 @@
 81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 2 NOTEs
 81: 
 81: There was 1 WARNING
@@ -294094,22 +294420,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.2
+81:        Time:        0.001        0.001       95.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2387.827        0.010
+81: Performance:     2286.783        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (26 ms)
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (71 ms)
 81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
@@ -294121,8 +294437,21 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (1)
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 2 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -294138,12 +294467,23 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.3
+81:        Time:        0.001        0.001       96.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1825.902        0.013
+81: Performance:     1897.903        0.013
+81: 
+81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
+81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+81:   your simulation.
+81: 
+81: 
+81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
+81:   Setting nstcalcenergy (100) equal to nstenergy (1)
+81: 
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -294155,17 +294495,6 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
-81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
-81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-81:   your simulation.
-81: 
-81: 
-81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
-81:   Setting nstcalcenergy (100) equal to nstenergy (1)
-81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
 81: There were 2 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -294181,14 +294510,25 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.8
+81:        Time:        0.001        0.001       95.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2233.718        0.011
+81: Performance:     2147.297        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
+81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+81:   your simulation.
+81: 
+81: 
+81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
+81:   Setting nstcalcenergy (100) equal to nstenergy (4)
+81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -294200,17 +294540,6 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
-81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
-81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-81:   your simulation.
-81: 
-81: 
-81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
-81:   Setting nstcalcenergy (100) equal to nstenergy (4)
-81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
 81: There were 2 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -294224,24 +294553,11 @@
 81: 16 steps,      0.0 ps.
 81: 
 81: Writing final coordinates.
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.5
+81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2530.018        0.009
+81: Performance:     1918.590        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -294255,22 +294571,10 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 2 NOTEs
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-81: 
-81: Using 1 MPI process
-81: Using 1 OpenMP thread 
-81: 
-81: 
-81: NOTE: Thread affinity was not set.
-81: starting mdrun 'Argon'
-81: 16 steps,      0.0 ps.
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -294282,12 +294586,24 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
+81: There were 2 NOTEs
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+81: 
+81: Using 1 MPI process
+81: Using 1 OpenMP thread 
+81: 
+81: 
+81: NOTE: Thread affinity was not set.
+81: starting mdrun 'Argon'
+81: 16 steps,      0.0 ps.
+81: 
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.4
+81:        Time:        0.001        0.001       95.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2212.062        0.011
+81: Performance:     2449.540        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 81: 
@@ -294301,18 +294617,10 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 2 NOTEs
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-81: 
-81: Using 1 MPI process
-81: Using 1 OpenMP thread 
-81: 
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -294324,6 +294632,14 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
+81: There were 2 NOTEs
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+81: 
+81: Using 1 MPI process
+81: Using 1 OpenMP thread 
+81: 
+81: 
 81: NOTE: Thread affinity was not set.
 81: starting mdrun 'Argon'
 81: 16 steps,      0.0 ps.
@@ -294331,9 +294647,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.2
+81:        Time:        0.001        0.001       95.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2420.666        0.010
+81: Performance:     2348.682        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 81: 
@@ -294347,13 +294663,10 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 2 NOTEs
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -294364,6 +294677,9 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 2 NOTEs
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 81: 
 81: Using 1 MPI process
@@ -294377,11 +294693,13 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       94.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2385.977        0.010
+81: Performance:     2346.893        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (51 ms)
+81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -294392,14 +294710,10 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (1)
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 2 NOTEs
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (26 ms)
-81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -294410,6 +294724,8 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 2 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 81: 
@@ -294424,9 +294740,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.6
+81:        Time:        0.001        0.001       96.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1914.417        0.013
+81: Performance:     1975.182        0.012
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -294440,6 +294756,7 @@
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -294450,7 +294767,6 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
-81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: There were 2 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -294467,9 +294783,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.2
+81:        Time:        0.001        0.001       95.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2267.425        0.011
+81: Performance:     2190.044        0.011
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -294482,8 +294798,21 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (4)
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 2 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -294499,14 +294828,26 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.001        0.001       95.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2354.967        0.010
+81: Performance:     2504.306        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
+81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+81:   your simulation.
+81: 
+81: 
+81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
+81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
+81:   setting nstcomm equal to nstcalcenergy for less overhead
+81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -294518,18 +294859,6 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
-81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
-81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-81:   your simulation.
-81: 
-81: 
-81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
-81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
-81:   setting nstcomm equal to nstcalcenergy for less overhead
-81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
 81: There were 2 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -294545,14 +294874,26 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.7
+81:        Time:        0.001        0.001       95.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2418.765        0.010
+81: Performance:     2432.133        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
+81: 
+81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
+81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+81:   your simulation.
+81: 
+81: 
+81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
+81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
+81:   setting nstcomm equal to nstcalcenergy for less overhead
+81: 
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -294564,18 +294905,6 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
-81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
-81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-81:   your simulation.
-81: 
-81: 
-81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
-81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
-81:   setting nstcomm equal to nstcalcenergy for less overhead
-81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
 81: There were 2 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -294591,22 +294920,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.6
+81:        Time:        0.001        0.001       96.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2443.710        0.010
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
+81: Performance:     1319.750        0.018
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 81: 
@@ -294620,22 +294936,10 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 2 NOTEs
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-81: 
-81: Using 1 MPI process
-81: Using 1 OpenMP thread 
-81: 
-81: 
-81: NOTE: Thread affinity was not set.
-81: starting mdrun 'Argon'
-81: 16 steps,      0.0 ps.
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -294647,14 +294951,28 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
+81: There were 2 NOTEs
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+81: 
+81: Using 1 MPI process
+81: Using 1 OpenMP thread 
+81: 
+81: 
+81: NOTE: Thread affinity was not set.
+81: starting mdrun 'Argon'
+81: 16 steps,      0.0 ps.
+81: 
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.3
+81:        Time:        0.001        0.001       95.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2220.034        0.011
+81: Performance:     2344.214        0.010
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (39 ms)
+81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -294665,6 +294983,9 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (1)
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -294672,20 +294993,6 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
-81: There were 3 NOTEs
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-81: Can not increase nstlist because an NVE ensemble is used
-81: Using 1 MPI process
-81: Using 1 OpenMP thread 
-81: 
-81: 
-81: NOTE: Thread affinity was not set.
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (26 ms)
-81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -294695,15 +295002,24 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 3 NOTEs
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+81: Can not increase nstlist because an NVE ensemble is used
+81: Using 1 MPI process
+81: Using 1 OpenMP thread 
+81: 
+81: 
+81: NOTE: Thread affinity was not set.
 81: starting mdrun 'Argon'
 81: 16 steps,      0.0 ps.
 81: 
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.6
+81:        Time:        0.001        0.001       97.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1597.250        0.015
+81: Performance:     1527.925        0.016
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -294714,6 +295030,9 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (1)
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -294721,12 +295040,6 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
-81: There were 3 NOTEs
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -294736,6 +295049,9 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 3 NOTEs
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
 81: Using 1 OpenMP thread 
@@ -294748,9 +295064,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.4
+81:        Time:        0.001        0.001       97.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1796.091        0.013
+81: Performance:     1842.283        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -294763,16 +295079,26 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (4)
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 81:   NVE simulation: will use the initial temperature of 68.810 K for
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 4.
@@ -294795,22 +295121,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.0
+81:        Time:        0.001        0.001       96.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2028.513        0.012
+81: Performance:     1989.856        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -294821,6 +295137,9 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -294828,6 +295147,16 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 100.
@@ -294852,22 +295181,9 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       96.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1843.937        0.013
+81: Performance:     1934.860        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -294879,6 +295195,9 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -294886,6 +295205,16 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 100.
@@ -294908,24 +295237,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.2
+81:        Time:        0.001        0.001       97.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1751.164        0.014
+81: Performance:     1948.938        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -294937,6 +295253,9 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -294944,6 +295263,16 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 100.
@@ -294966,25 +295295,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.2
+81:        Time:        0.001        0.001       96.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1828.069        0.013
+81: Performance:     1934.860        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (27 ms)
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (41 ms)
 81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -295002,6 +295318,9 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -295009,6 +295328,16 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 3 NOTEs
 81: 
 81: There was 1 WARNING
@@ -295021,26 +295350,13 @@
 81: NOTE: Thread affinity was not set.
 81: starting mdrun 'Argon'
 81: 16 steps,      0.0 ps.
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.3
+81:        Time:        0.001        0.001       97.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1395.378        0.017
+81: Performance:     1429.372        0.017
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295057,6 +295373,9 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -295064,6 +295383,16 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 3 NOTEs
 81: 
 81: There was 1 WARNING
@@ -295074,28 +295403,15 @@
 81: 
 81: 
 81: NOTE: Thread affinity was not set.
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: starting mdrun 'Argon'
 81: 16 steps,      0.0 ps.
 81: 
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.5
+81:        Time:        0.001        0.001       97.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1679.093        0.014
+81: Performance:     1684.603        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -295114,6 +295430,9 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -295121,13 +295440,6 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
-81: There were 3 NOTEs
-81: 
-81: There was 1 WARNING
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -295137,6 +295449,10 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 3 NOTEs
+81: 
+81: There was 1 WARNING
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -295152,7 +295468,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       96.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1836.790        0.013
+81: Performance:     1905.535        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -295175,6 +295491,12 @@
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
+81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
+81:   NVE simulation: will use the initial temperature of 68.810 K for
+81:   determining the Verlet buffer size
+81: 
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 81: 
@@ -295185,12 +295507,6 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
-81:   NVE simulation: will use the initial temperature of 68.810 K for
-81:   determining the Verlet buffer size
-81: 
 81: 
 81: There were 3 NOTEs
 81: 
@@ -295208,9 +295524,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.3
+81:        Time:        0.001        0.001       97.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1760.673        0.014
+81: Performance:     1773.854        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 81: 
@@ -295230,6 +295546,9 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -295237,6 +295556,16 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 3 NOTEs
 81: 
 81: There was 1 WARNING
@@ -295253,24 +295582,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.3
+81:        Time:        0.001        0.001       96.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1738.807        0.014
+81: Performance:     1705.119        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295288,6 +295604,9 @@
 81:   and should not be used for new production simulations (in our opinion).
 81:   We recommend using the C-rescale barostat instead.
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -295295,6 +295614,16 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 3 NOTEs
 81: 
 81: There was 1 WARNING
@@ -295311,11 +295640,13 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.0
+81:        Time:        0.001        0.001       97.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1683.682        0.014
+81: Performance:     1765.719        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (41 ms)
+81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295326,6 +295657,9 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (1)
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -295333,18 +295667,6 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
-81: There were 3 NOTEs
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-81: Can not increase nstlist because an NVE ensemble is used
-81: Using 1 MPI process
-81: Using 1 OpenMP thread 
-81: 
-81: 
-81: NOTE: Thread affinity was not set.
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -295354,30 +295676,24 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (28 ms)
-81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18
-81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: There were 3 NOTEs
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+81: Can not increase nstlist because an NVE ensemble is used
+81: Using 1 MPI process
+81: Using 1 OpenMP thread 
 81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: This run will generate roughly 0 Mb of data
+81: NOTE: Thread affinity was not set.
 81: starting mdrun 'Argon'
 81: 16 steps,      0.0 ps.
 81: 
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.5
+81:        Time:        0.001        0.001       97.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1467.157        0.016
+81: Performance:     1515.521        0.016
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295388,6 +295704,9 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (1)
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -295395,11 +295714,6 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
-81: There were 3 NOTEs
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -295409,6 +295723,8 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -295422,9 +295738,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.1
+81:        Time:        0.001        0.001       96.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1680.467        0.014
+81: Performance:     1712.227        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -295447,6 +295763,16 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
@@ -295461,22 +295787,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.1
+81:        Time:        0.001        0.001       97.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1869.679        0.013
+81: Performance:     1970.129        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -295487,6 +295803,9 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -295494,6 +295813,16 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
@@ -295508,24 +295837,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.1
+81:        Time:        0.001        0.001       96.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1631.513        0.015
+81: Performance:     1712.227        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295537,6 +295853,9 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -295544,6 +295863,16 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
@@ -295558,24 +295887,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.3
+81:        Time:        0.001        0.001       97.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1681.844        0.014
+81: Performance:     1821.045        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295587,6 +295903,9 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -295594,6 +295913,16 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
@@ -295608,29 +295937,27 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.2
+81:        Time:        0.001        0.001       97.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1727.592        0.014
+81: Performance:     1717.957        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-81: Generated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (40 ms)
+81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19
 81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
+81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+81:   your simulation.
 81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
+81:   Setting nstcalcenergy (100) equal to nstenergy (1)
 81: 
-81: This run will generate roughly 0 Mb of data
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (27 ms)
-81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -295642,17 +295969,6 @@
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
-81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
-81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-81:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-81:   your simulation.
-81: 
-81: 
-81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
-81:   Setting nstcalcenergy (100) equal to nstenergy (1)
-81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
 81: There were 2 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -295668,9 +295984,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.2
+81:        Time:        0.001        0.001       95.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1457.094        0.016
+81: Performance:     1508.471        0.016
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295681,13 +295997,10 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (1)
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 33.00
-81: 
-81: There were 2 NOTEs
-81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Generated 1 of the 1 non-bonded parameter combinations
 81: 
 81: Excluding 1 bonded neighbours molecule type 'Argon'
+81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 81: 
@@ -295698,6 +296011,9 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 2 NOTEs
+81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 81: 
 81: Using 1 MPI process
@@ -295711,9 +296027,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.2
+81:        Time:        0.001        0.001       93.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1797.664        0.013
+81: Performance:     1778.462        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -295764,9 +296080,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.4
+81:        Time:        0.001        0.001       95.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1929.406        0.012
+81: Performance:     1940.344        0.012
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -295780,8 +296096,21 @@
 81:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 81:   setting nstcomm equal to nstcalcenergy for less overhead
 81: 
+81: Generated 1 of the 1 non-bonded parameter combinations
+81: 
+81: Excluding 1 bonded neighbours molecule type 'Argon'
 81: Number of degrees of freedom in T-Coupling group System is 33.00
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 2.
@@ -295805,24 +296134,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.0
+81:        Time:        0.001        0.001       95.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1791.391        0.013
+81: Performance:     1789.310        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
-81: drun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mGenerated 1 of the 1 non-bonded parameter combinations
-81: 
-81: Excluding 1 bonded neighbours molecule type 'Argon'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
+81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295872,9 +296188,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.3
+81:        Time:        0.001        0.001       95.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1750.169        0.014
+81: Performance:     1831.330        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 81: 
@@ -295926,12 +296242,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.5
+81:        Time:        0.001        0.001       95.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1805.567        0.013
+81: Performance:     1916.800        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (29 ms)
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (46 ms)
 81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
@@ -295981,9 +296297,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.4
+81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1409.424        0.017
+81: Performance:     1449.551        0.017
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -296032,9 +296348,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.1
+81:        Time:        0.001        0.001       95.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1594.769        0.015
+81: Performance:     1690.149        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -296085,9 +296401,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.0
+81:        Time:        0.001        0.001       95.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1836.243        0.013
+81: Performance:     1814.074        0.013
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -296139,9 +296455,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.0
+81:        Time:        0.001        0.001       96.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1742.249        0.014
+81: Performance:     1674.529        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 81: 
@@ -296193,9 +296509,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.6
+81:        Time:        0.001        0.001       95.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1741.264        0.014
+81: Performance:     1680.467        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 81: 
@@ -296247,12 +296563,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.001        0.001       96.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1721.317        0.014
+81: Performance:     1689.222        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (32 ms)
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (54 ms)
 81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
@@ -296294,9 +296610,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.6
+81:        Time:        0.001        0.001       97.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1480.556        0.016
+81: Performance:      981.142        0.024
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -296337,9 +296653,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.1
+81:        Time:        0.001        0.001       95.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1670.443        0.014
+81: Performance:     1711.276        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -296382,9 +296698,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.5
+81:        Time:        0.001        0.001       95.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1722.761        0.014
+81: Performance:     1772.833        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -296428,9 +296744,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.0
+81:        Time:        0.001        0.001       95.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1594.769        0.015
+81: Performance:     1673.165        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 81: 
@@ -296474,9 +296790,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.001        0.001       95.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1718.436        0.014
+81: Performance:     1745.705        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 81: 
@@ -296520,12 +296836,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.2
+81:        Time:        0.001        0.001       95.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1648.540        0.015
+81: Performance:     1664.126        0.014
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (32 ms)
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (56 ms)
 81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
@@ -296567,9 +296883,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.0
+81:        Time:        0.001        0.001       96.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1255.470        0.019
+81: Performance:     1314.681        0.018
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -296610,9 +296926,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.5
+81:        Time:        0.001        0.001       96.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1438.383        0.017
+81: Performance:     1455.029        0.016
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -296663,9 +296979,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.4
+81:        Time:        0.001        0.001       96.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1515.894        0.016
+81: Performance:     1590.241        0.015
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -296717,9 +297033,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.4
+81:        Time:        0.001        0.001       96.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1491.308        0.016
+81: Performance:     1416.228        0.017
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 81: 
@@ -296771,9 +297087,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.6
+81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1367.198        0.018
+81: Performance:     1391.596        0.017
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 81: 
@@ -296825,12 +297141,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.4
+81:        Time:        0.001        0.001       96.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1435.032        0.017
+81: Performance:     1430.700        0.017
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (33 ms)
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (48 ms)
 81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
@@ -296878,9 +297194,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.4
+81:        Time:        0.001        0.001       96.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1018.785        0.024
+81: Performance:     1012.922        0.024
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -296927,9 +297243,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.5
+81:        Time:        0.001        0.001       96.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1055.981        0.023
+81: Performance:     1123.376        0.021
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -296986,9 +297302,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.0
+81:        Time:        0.001        0.001       96.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1168.550        0.021
+81: Performance:     1188.845        0.020
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -297048,7 +297364,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       96.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1121.127        0.021
+81: Performance:     1097.363        0.022
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 81: 
@@ -297106,9 +297422,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.6
+81:        Time:        0.001        0.001       96.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1150.438        0.021
+81: Performance:     1097.949        0.022
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 81: 
@@ -297166,12 +297482,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.5
+81:        Time:        0.001        0.001       96.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1138.111        0.021
+81: Performance:     1117.669        0.021
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (35 ms)
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (51 ms)
 81: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
@@ -297213,9 +297529,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.4
+81:        Time:        0.001        0.001       97.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1177.484        0.020
+81: Performance:     1262.675        0.019
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297256,9 +297572,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.1
+81:        Time:        0.001        0.001       96.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1332.020        0.018
+81: Performance:     1370.849        0.018
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -297301,9 +297617,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.002        0.002       97.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1450.575        0.017
+81: Performance:      880.336        0.027
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -297347,9 +297663,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.6
+81:        Time:        0.001        0.001       96.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1388.772        0.017
+81: Performance:     1372.376        0.017
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 81: 
@@ -297393,9 +297709,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.7
+81:        Time:        0.001        0.001       96.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1442.087        0.017
+81: Performance:     1399.817        0.017
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 81: 
@@ -297439,18 +297755,18 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.5
+81:        Time:        0.001        0.001       96.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1396.010        0.017
+81: Performance:     1367.501        0.018
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
-81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (41 ms)
-81: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (773 ms total)
+81: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (55 ms)
+81: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1662 ms total)
 81: 
 81: [----------] Global test environment tear-down
-81: [==========] 25 tests from 1 test suite ran. (778 ms total)
+81: [==========] 25 tests from 1 test suite ran. (1671 ms total)
 81: [  PASSED  ] 25 tests.
-81/91 Test #81: MdrunCoordinationCouplingTests1Rank ..........   Passed    1.03 sec
+81/91 Test #81: MdrunCoordinationCouplingTests1Rank ..........   Passed    2.40 sec
 test 82
       Start 82: MdrunCoordinationCouplingTests2Ranks
 
@@ -297461,17 +297777,6 @@
 82: [----------] Global test environment set-up.
 82: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest
 82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297482,6 +297787,9 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -297489,6 +297797,14 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
 82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
@@ -297510,18 +297826,18 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.3%.
-82:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+82:  Average load imbalance: 2.4%.
+82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.3%.
 82: 
 82: 
 82: NOTE: 39 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      194.8
+82:        Time:        0.004        0.002      195.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:      708.318        0.034
+82: Performance:      738.238        0.033
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297532,15 +297848,15 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   NVE simulation: will use the initial temperature of 68.810 K for
 82:   determining the Verlet buffer size
 82: 
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 82: 
@@ -297571,20 +297887,22 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.0%.
-82:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+82:  Average load imbalance: 2.2%.
+82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.1%.
 82: 
 82: 
-82: NOTE: 31 % of the run time was spent communicating energies,
+82: NOTE: 29 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.7
+82:        Time:        0.002        0.001      190.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1598.493        0.015
+82: Performance:     1645.238        0.015
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297592,11 +297910,12 @@
 82:   your simulation.
 82: 
 82: 
-82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (4)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -297604,6 +297923,16 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   COM removal frequency is set to (5).
 82:   Other settings require a global communication frequency of 4.
@@ -297630,36 +297959,24 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 4.5%.
-82:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.8%.
+82:  DLB was turned on during the run due to measured imbalance.
+82:  Average load imbalance: 6.5%.
+82:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 2.6%.
+82:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 82: 
 82: 
 82: NOTE: 29 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.2
+82:        Time:        0.001        0.001      189.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1736.357        0.014
+82: Performance:     1934.860        0.012
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297671,6 +297988,9 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -297678,6 +297998,16 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   COM removal frequency is set to (5).
 82:   Other settings require a global communication frequency of 100.
@@ -297689,19 +298019,6 @@
 82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
 82: 
@@ -297717,10 +298034,11 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 4.0%.
-82:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.6%.
+82:  DLB was turned on during the run due to measured imbalance.
+82:  Average load imbalance: 7.1%.
+82:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 2.7%.
+82:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 82: 
 82: 
 82: NOTE: 32 % of the run time was spent communicating energies,
@@ -297729,7 +298047,9 @@
 82:                Core t (s)   Wall t (s)        (%)
 82:        Time:        0.002        0.001      189.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1714.610        0.014
+82: Performance:     1811.140        0.013
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 82: 
@@ -297743,11 +298063,6 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -297781,23 +298096,27 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 3.9%.
-82:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.5%.
+82:  DLB was turned on during the run due to measured imbalance.
+82:  Average load imbalance: 7.2%.
+82:  The balanceable part of the MD step is 35%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 2.5%.
+82:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 82: 
 82: 
 82: NOTE: 32 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.5
+82:        Time:        0.002        0.001      189.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1752.160        0.014
+82: Performance:     1813.006        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 82: 
@@ -297835,18 +298154,6 @@
 82: 
 82: 
 82: There were 4 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Can not increase nstlist because an NVE ensemble is used
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
-82: 
-82: NOTE: The number of threads is not equal to the number of (logical) cpus
-82:       and the -pin option is set to auto: will not pin threads to cpus.
-82:       This can lead to significant performance degradation.
-82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: starting mdrun 'Argon'
-82: 16 steps,      0.0 ps.
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -297860,28 +298167,43 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Can not increase nstlist because an NVE ensemble is used
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
+82: 
+82: 
+82: NOTE: The number of threads is not equal to the number of (logical) cpus
+82:       and the -pin option is set to auto: will not pin threads to cpus.
+82:       This can lead to significant performance degradation.
+82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+82: starting mdrun 'Argon'
+82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 3.9%.
-82:  The balanceable part of the MD step is 37%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.4%.
+82:  DLB was turned on during the run due to measured imbalance.
+82:  Average load imbalance: 7.1%.
+82:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 2.7%.
+82:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 82: 
 82: 
-82: NOTE: 32 % of the run time was spent communicating energies,
+82: NOTE: 31 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.1
+82:        Time:        0.001        0.001      188.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1673.392        0.014
+82: Performance:     1886.281        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (117 ms)
+82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297904,21 +298226,6 @@
 82:   NVE simulation: will use the initial temperature of 68.810 K for
 82:   determining the Verlet buffer size
 82: 
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (148 ms)
-82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
 82: 
@@ -297941,18 +298248,31 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.4%.
-82:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+82:  Average load imbalance: 1.9%.
+82:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.9%.
 82: 
 82: 
-82: NOTE: 29 % of the run time was spent communicating energies,
+82: NOTE: 27 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.3
+82:        Time:        0.002        0.001      191.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1329.577        0.018
+82: Performance:     1388.929        0.017
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297969,6 +298289,9 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -297976,6 +298299,16 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: 
 82: There was 1 WARNING
@@ -297997,35 +298330,22 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.8%.
-82:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+82:  Average load imbalance: 2.5%.
+82:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.3%.
 82: 
 82: 
-82: NOTE: 31 % of the run time was spent communicating energies,
+82: NOTE: 30 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.3
+82:        Time:        0.002        0.001      189.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1505.521        0.016
+82: Performance:     1659.643        0.014
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298070,23 +298390,36 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.5%.
-82:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.1%.
+82:  Average load imbalance: 3.0%.
+82:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.3%.
 82: 
 82: 
-82: NOTE: 32 % of the run time was spent communicating energies,
+82: NOTE: 31 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.1
+82:        Time:        0.001        0.001      189.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1722.520        0.014
+82: Performance:     1875.371        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Last energy frame read 4 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -298114,32 +298447,17 @@
 82: 
 82: There was 1 WARNING
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: Can not increase nstlist because an NVE ensemble is used
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
 82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: This run will generate roughly 0 Mb of data
+82: NOTE: The number of threads is not equal to the number of (logical) cpus
+82:       and the -pin option is set to auto: will not pin threads to cpus.
+82:       This can lead to significant performance degradation.
+82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+82: starting mdrun 'Argon'
+82: 16 steps,      0.0 ps.
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -298153,35 +298471,24 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Can not increase nstlist because an NVE ensemble is used
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
-82: 
-82: NOTE: The number of threads is not equal to the number of (logical) cpus
-82:       and the -pin option is set to auto: will not pin threads to cpus.
-82:       This can lead to significant performance degradation.
-82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: starting mdrun 'Argon'
-82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
 82: 
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 3.0%.
-82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.3%.
+82:  Average load imbalance: 4.4%.
+82:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.9%.
 82: 
 82: 
-82: NOTE: 35 % of the run time was spent communicating energies,
+82: NOTE: 93 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.3
+82:        Time:        0.018        0.021       85.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1585.738        0.015
+82: Performance:       71.264        0.337
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 82: 
@@ -298201,8 +298508,6 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -298218,6 +298523,21 @@
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
 82: 
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE: The number of threads is not equal to the number of (logical) cpus
 82:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -298230,19 +298550,20 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 3.2%.
-82:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.4%.
+82:  DLB was turned on during the run due to measured imbalance.
+82:  Average load imbalance: 5.6%.
+82:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 2.4%.
+82:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 82: 
 82: 
-82: NOTE: 35 % of the run time was spent communicating energies,
+82: NOTE: 34 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.9
+82:        Time:        0.002        0.001      189.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1565.987        0.015
+82: Performance:     1646.557        0.015
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
@@ -298274,11 +298595,6 @@
 82: There were 3 NOTEs
 82: 
 82: There was 1 WARNING
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Can not increase nstlist because an NVE ensemble is used
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -298292,6 +298608,11 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Can not increase nstlist because an NVE ensemble is used
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
+82: 
 82: 
 82: NOTE: The number of threads is not equal to the number of (logical) cpus
 82:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -298304,23 +298625,26 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.6%.
-82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+82:  DLB was turned on during the run due to measured imbalance.
+82:  Average load imbalance: 5.7%.
+82:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 2.4%.
+82:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 82: 
 82: 
-82: NOTE: 35 % of the run time was spent communicating energies,
+82: NOTE: 33 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.0
+82:        Time:        0.002        0.001      188.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1603.486        0.015
+82: Performance:     1718.436        0.014
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (120 ms)
+82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298339,6 +298663,19 @@
 82: 
 82: 
 82: There were 3 NOTEs
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
@@ -298358,17 +298695,17 @@
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
 82:  Average load imbalance: 1.4%.
-82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+82:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.8%.
 82: 
 82: 
-82: NOTE: 30 % of the run time was spent communicating energies,
+82: NOTE: 28 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.5
+82:        Time:        0.002        0.001      191.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1310.207        0.018
+82: Performance:     1429.041        0.017
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298385,11 +298722,6 @@
 82:   NVE simulation: will use the initial temperature of 68.810 K for
 82:   determining the Verlet buffer size
 82: 
-82: 
-82: There were 3 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (36 ms)
-82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -298403,19 +298735,9 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
+82: There were 3 NOTEs
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
@@ -298433,22 +298755,20 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.9%.
-82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+82:  Average load imbalance: 2.1%.
+82:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.1%.
 82: 
 82: 
-82: NOTE: 30 % of the run time was spent communicating energies,
+82: NOTE: 29 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.3
+82:        Time:        0.002        0.001      190.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1567.980        0.015
+82: Performance:     1589.215        0.015
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298456,12 +298776,24 @@
 82:   your simulation.
 82: 
 82: 
-82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
+82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
 82:   Setting nstcalcenergy (100) equal to nstenergy (4)
 82: 
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -298470,7 +298802,7 @@
 82: 
 82: 
 82: There were 3 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: 
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
@@ -298488,20 +298820,22 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.7%.
-82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+82:  Average load imbalance: 4.1%.
+82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.9%.
 82: 
 82: 
 82: NOTE: 31 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      185.6
+82:        Time:        0.001        0.001      189.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1646.777        0.015
+82: Performance:     1861.488        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298515,12 +298849,23 @@
 82: 
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         s-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   NVE simulation: will use the initial temperature of 68.810 K for
 82:   determining the Verlet buffer size
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -298541,43 +298886,18 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.7%.
-82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+82:  Average load imbalance: 2.6%.
+82:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
 82:  Part of the total run time spent waiting due to load imbalance: 1.2%.
 82: 
 82: 
-82: NOTE: 36 % of the run time was spent communicating energies,
+82: NOTE: 93 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.4
+82:        Time:        0.017        0.013      136.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1604.948        0.015
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-82: NOTE 3 [file /build/reproducible-path/gromac
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
+82: Performance:      114.393        0.210
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 82: 
@@ -298591,6 +298911,11 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -298598,6 +298923,16 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
@@ -298617,32 +298952,20 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.7%.
-82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+82:  Average load imbalance: 3.1%.
+82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.4%.
 82: 
 82: 
-82: NOTE: 35 % of the run time was spent communicating energies,
+82: NOTE: 34 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.3
+82:        Time:        0.002        0.001      189.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1633.243        0.015
+82: Performance:     1753.656        0.014
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 82: 
@@ -298656,6 +298979,9 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -298663,11 +298989,18 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
@@ -298685,20 +299018,24 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 3.0%.
-82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.3%.
+82:  Average load imbalance: 3.8%.
+82:  The balanceable part of the MD step is 1%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.0%.
 82: 
 82: 
-82: NOTE: 35 % of the run time was spent communicating energies,
+82: NOTE: 40 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      187.6
+82:        Time:        0.050        0.025      199.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1595.182        0.015
+82: Performance:       58.761        0.408
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (226 ms)
+82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298709,6 +299046,9 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -298716,11 +299056,6 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
-82: There were 3 NOTEs
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -298730,21 +299065,8 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (36 ms)
-82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: This run will generate roughly 0 Mb of data
+82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
@@ -298763,18 +299085,18 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.0%.
-82:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+82:  Average load imbalance: 1.7%.
+82:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.9%.
 82: 
 82: 
-82: NOTE: 29 % of the run time was spent communicating energies,
+82: NOTE: 28 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.5
+82:        Time:        0.002        0.001      190.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1308.954        0.018
+82: Performance:     1430.368        0.017
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298785,6 +299107,9 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -298792,6 +299117,16 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
@@ -298805,39 +299140,28 @@
 82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: Writing final coordinates.
 82: 
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.9%.
-82:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+82:  Average load imbalance: 2.5%.
+82:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.2%.
 82: 
 82: 
-82: NOTE: 30 % of the run time was spent communicating energies,
+82: NOTE: 29 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
 82:        Time:        0.002        0.001      190.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1409.747        0.017
+82: Performance:     1616.742        0.015
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298848,6 +299172,9 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (4)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -298855,12 +299182,18 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
@@ -298878,20 +299211,22 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.5%.
-82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.1%.
+82:  Average load imbalance: 3.1%.
+82:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.3%.
 82: 
 82: 
-82: NOTE: 32 % of the run time was spent communicating energies,
+82: NOTE: 31 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.7
+82:        Time:        0.002        0.001      188.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1691.541        0.014
+82: Performance:     1820.237        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298903,6 +299238,9 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -298910,6 +299248,16 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
@@ -298928,32 +299276,35 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 3.4%.
-82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.6%.
+82:  DLB was turned on during the run due to measured imbalance.
+82:  Average load imbalance: 4.9%.
+82:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 2.1%.
+82:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 82: 
 82: 
-82: NOTE: 35 % of the run time was spent communicating energies,
+82: NOTE: 34 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.8
+82:        Time:        0.002        0.001      189.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1585.126        0.015
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: Performance:     1744.964        0.014
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
+82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+82:   your simulation.
 82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
+82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
+82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: This run will generate roughly 0 Mb of data
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -298967,21 +299318,6 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-82: 
-82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
-82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-82:   your simulation.
-82: 
-82: 
-82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
-82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
-82:   setting nstcomm equal to nstcalcenergy for less overhead
-82: 
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -299000,19 +299336,6 @@
 82:       and the -pin option is set to auto: will not pin threads to cpus.
 82:       This can lead to significant performance degradation.
 82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
 82: 
@@ -299021,18 +299344,20 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.8%.
-82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.3%.
+82:  Average load imbalance: 4.5%.
+82:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.9%.
 82: 
 82: 
-82: NOTE: 35 % of the run time was spent communicating energies,
+82: NOTE: 34 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.3
+82:        Time:        0.002        0.001      189.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1628.064        0.015
+82: Performance:     1783.870        0.013
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: 
@@ -299046,10 +299371,6 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -299070,24 +299391,37 @@
 82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: Writing final coordinates.
 82: 
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.6%.
-82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+82:  Average load imbalance: 4.5%.
+82:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 2.0%.
 82: 
 82: 
-82: NOTE: 36 % of the run time was spent communicating energies,
+82: NOTE: 88 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.2
+82:        Time:        0.009        0.005      196.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1594.563        0.015
+82: Performance:      309.741        0.077
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: 
@@ -299100,27 +299434,15 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: 
-82: There were 2 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-82: 
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
-82: 
-82: NOTE: The number of threads is not equal to the number of (logical) cpus
-82:       and the -pin option is set to auto: will not pin threads to cpus.
-82:       This can lead to significant performance degradation.
-82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: starting mdrun 'Argon'
-82: 16 steps,      0.0 ps.
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (162 ms)
+82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
 82: 
@@ -299129,31 +299451,32 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (32 ms)
-82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: There were 2 NOTEs
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
 82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: This run will generate roughly 0 Mb of data
+82: NOTE: The number of threads is not equal to the number of (logical) cpus
+82:       and the -pin option is set to auto: will not pin threads to cpus.
+82:       This can lead to significant performance degradation.
+82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+82: starting mdrun 'Argon'
+82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 32 % of the run time was spent communicating energies,
+82: NOTE: 30 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.5
+82:        Time:        0.002        0.001      190.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1442.087        0.017
+82: Performance:     1619.504        0.015
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -299167,6 +299490,19 @@
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -299183,16 +299519,26 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 32 % of the run time was spent communicating energies,
+82: NOTE: 6 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.8
+82:        Time:        0.011        0.005      198.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1700.178        0.014
+82: Performance:      276.756        0.087
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
+82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+82:   your simulation.
+82: 
+82: 
+82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
+82:   Setting nstcalcenergy (100) equal to nstenergy (4)
+82: 
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
@@ -299207,17 +299553,7 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
-82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-82:   your simulation.
-82: 
-82: 
-82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
-82:   Setting nstcalcenergy (100) equal to nstenergy (4)
-82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -299244,16 +299580,16 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 34 % of the run time was spent communicating energies,
+82: NOTE: 32 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      188.4
+82:        Time:        0.001        0.001      185.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1862.332        0.013
+82: Performance:     2024.181        0.012
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -299277,32 +299613,6 @@
 82: 
 82: 
 82: There were 3 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-82: 
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
-82: 
-82: NOTE: The number of threads is not equal to the number of (logical) cpus
-82:       and the -pin option is set to auto: will not pin threads to cpus.
-82:       This can lead to significant performance degradation.
-82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: starting mdrun 'Argon'
-82: 16 steps,      0.0 ps.
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -299316,29 +299626,31 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
 82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: This run will generate roughly 0 Mb of data
+82: NOTE: The number of threads is not equal to the number of (logical) cpus
+82:       and the -pin option is set to auto: will not pin threads to cpus.
+82:       This can lead to significant performance degradation.
+82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+82: starting mdrun 'Argon'
+82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 39 % of the run time was spent communicating energies,
+82: NOTE: 35 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.8
+82:        Time:        0.001        0.001      188.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1421.949        0.017
+82: Performance:     2020.198        0.012
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: 
@@ -299363,8 +299675,6 @@
 82: 
 82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -299381,15 +299691,26 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 36 % of the run time was spent communicating energies,
+82: NOTE: 35 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      188.3
+82:        Time:        0.001        0.001      189.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1869.112        0.013
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
+82: Performance:     1944.939        0.012
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: 
@@ -299414,6 +299735,23 @@
 82: 
 82: 
 82: There were 3 NOTEs
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -299434,28 +299772,11 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.4
+82:        Time:        0.001        0.001      188.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1737.581        0.014
+82: Performance:     1879.949        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (32 ms)
-82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -299472,6 +299793,21 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (75 ms)
+82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
@@ -299493,13 +299829,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 30 % of the run time was spent communicating energies,
+82: NOTE: 92 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.2
+82:        Time:        0.018        0.009      196.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1478.070        0.016
+82: Performance:      162.121        0.148
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -299524,6 +299860,19 @@
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
 82: 
@@ -299537,43 +299886,15 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 32 % of the run time was spent communicating energies,
+82: NOTE: 31 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.2
+82:        Time:        0.002        0.001      188.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1652.741        0.015
+82: Performance:     1679.551        0.014
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -299590,11 +299911,26 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
 82: 
 82: There was 1 WARNING
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -299611,13 +299947,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 34 % of the run time was spent communicating energies,
+82: NOTE: 32 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      185.0
+82:        Time:        0.001        0.001      187.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1740.772        0.014
+82: Performance:     2015.901        0.012
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -299637,12 +299973,13 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
 82: 
 82: There was 1 WARNING
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -299656,9 +299993,8 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
@@ -299673,13 +300009,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
+82: NOTE: 34 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.0
+82:        Time:        0.002        0.001      188.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1766.225        0.014
+82: Performance:     1783.611        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
@@ -299726,9 +300062,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.0
+82:        Time:        0.002        0.001      187.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1724.690        0.014
+82: Performance:     1791.652        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
@@ -299746,19 +300082,6 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -299794,6 +300117,20 @@
 82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
+82: 
+82: Writing final coordinates.
+82: 
+82: NOTE: 35 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
+82:                Core t (s)   Wall t (s)        (%)
+82:        Time:        0.002        0.001      188.5
+82:                  (ns/day)    (hour/ns)
+82: Performance:     1796.877        0.013
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -299807,18 +300144,8 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: 
-82: Writing final coordinates.
-82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
-82:       you might want to increase some nst* mdp options
-82: 
-82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.4
-82:                  (ns/day)    (hour/ns)
-82: Performance:     1788.790        0.013
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (91 ms)
+82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -299832,10 +300159,9 @@
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (33 ms)
-82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+82: 
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -299849,9 +300175,6 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-82: 
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
 82: 
@@ -299865,13 +300188,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 31 % of the run time was spent communicating energies,
+82: NOTE: 29 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
 82:        Time:        0.002        0.001      190.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1422.606        0.017
+82: Performance:     1515.894        0.016
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -299885,6 +300208,19 @@
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -299900,27 +300236,14 @@
 82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE: 30 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      184.3
+82:        Time:        0.002        0.001      186.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1570.979        0.015
+82: Performance:     1737.581        0.014
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
@@ -299938,7 +300261,6 @@
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -299952,9 +300274,12 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
-82: Using 2 MPI processes
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
 82: 
 82: 
@@ -299967,17 +300292,15 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 34 % of the run time was spent communicating energies,
+82: NOTE: 33 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      186.6
+82:        Time:        0.001        0.001      187.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1879.662        0.013
+82: Performance:     1945.860        0.012
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -299989,6 +300312,19 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
@@ -300008,17 +300344,29 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
+82: NOTE: 35 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.3
+82:        Time:        0.001        0.001      187.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1715.087        0.014
+82: Performance:     1866.564        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
+82: 
+82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
+82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+82:   your simulation.
+82: 
+82: 
+82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
+82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
+82:   setting nstcomm equal to nstcalcenergy for less overhead
+82: 
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -300033,18 +300381,6 @@
 82: 
 82: This run will generate roughly 0 Mb of data
 82: 
-82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
-82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-82:   your simulation.
-82: 
-82: 
-82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
-82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
-82:   setting nstcomm equal to nstcalcenergy for less overhead
-82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: 
 82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -300059,30 +300395,18 @@
 82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 0 % of the run time was spent in domain decomposition,
-82:       46 % of the run time was spent in pair search,
-82:       you might want to increase nstlist (this has no effect on accuracy)
+82: NOTE: 35 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.018        0.009      198.9
+82:        Time:        0.001        0.001      181.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:      164.621        0.146
+82: Performance:     1900.538        0.013
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: 
@@ -300096,14 +300420,10 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: 
-82: There were 2 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -300114,6 +300434,8 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: 
+82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -300130,18 +300452,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
+82: NOTE: 35 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      187.9
+82:        Time:        0.001        0.001      187.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1674.757        0.014
+82: Performance:     1915.310        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (41 ms)
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (114 ms)
 82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -300153,12 +300475,10 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: 
-82: There were 2 NOTEs
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -300169,6 +300489,8 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: 
+82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -300185,13 +300507,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 30 % of the run time was spent communicating energies,
+82: NOTE: 29 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.2
+82:        Time:        0.002        0.001      189.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1453.484        0.017
+82: Performance:     1589.831        0.015
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -300202,8 +300524,21 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -300220,27 +300555,14 @@
 82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
-82: 
-82: NOTE: 81 % of the run time was spent communicating energies,
+82: NOTE: 30 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.007        0.003      196.7
+82:        Time:        0.002        0.001      189.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:      442.921        0.054
+82: Performance:     1816.748        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
@@ -300255,8 +300577,21 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (4)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -300273,30 +300608,18 @@
 82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
-82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
-82: 
-82: NOTE: 44 % of the run time was spent communicating energies,
+82: NOTE: 32 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.3
+82:        Time:        0.001        0.001      188.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1405.886        0.017
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
+82: Performance:     2028.847        0.012
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -300308,8 +300631,20 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Number of degrees of freedom in T-Coupling group System is 33.00
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -300328,30 +300663,17 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
+82: NOTE: 35 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.3
+82:        Time:        0.001        0.001      187.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1747.438        0.014
+82: Performance:     1909.078        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -300395,13 +300717,15 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 27 % of the run time was spent communicating energies,
+82: NOTE: 35 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.9
+82:        Time:        0.001        0.001      187.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1174.453        0.020
+82: Performance:     1933.645        0.012
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: 
@@ -300415,8 +300739,6 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -300449,18 +300771,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
+82: NOTE: 36 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.4
+82:        Time:        0.002        0.001      187.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1690.381        0.014
+82: Performance:     1740.035        0.014
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (44 ms)
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (222 ms)
 82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -300513,9 +300835,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.1
+82:        Time:        0.002        0.001      190.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1527.357        0.016
+82: Performance:     1565.191        0.015
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -300563,15 +300885,17 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 32 % of the run time was spent communicating energies,
+82: NOTE: 31 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.3
+82:        Time:        0.001        0.001      189.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1702.292        0.014
+82: Performance:     1870.247        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -300584,9 +300908,7 @@
 82: 
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
-82:   leapfrog does not yeOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         t support Nose-Hoover chains, nhchainlength reset to
+82:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 82:   1
 82: 
 82: Generated 1 of the 1 non-bonded parameter combinations
@@ -300629,13 +300951,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 33 % of the run time was spent communicating energies,
+82: NOTE: 32 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      188.1
+82:        Time:        0.001        0.001      187.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1989.535        0.012
+82: Performance:     2127.644        0.011
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
@@ -300656,10 +300978,20 @@
 82:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 82:   1
 82: 
+82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: 
+82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
+82:   COM removal frequency is set to (5).
+82:   Other settings require a global communication frequency of 2.
+82:   Note that this will require additional global communication steps,
+82:   which will reduce performance when using multiple ranks.
+82:   Consider setting nstcomm to a multiple of 2.
+82: 
+82: 
+82: There were 4 NOTEs
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -300670,16 +301002,6 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: 
-82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
-82:   COM removal frequency is set to (5).
-82:   Other settings require a global communication frequency of 2.
-82:   Note that this will require additional global communication steps,
-82:   which will reduce performance when using multiple ranks.
-82:   Consider setting nstcomm to a multiple of 2.
-82: 
-82: 
-82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -300696,13 +301018,15 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 44 % of the run time was spent communicating energies,
+82: NOTE: 35 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.8
+82:        Time:        0.001        0.001      188.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1526.789        0.016
+82: Performance:     2037.907        0.012
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: 
@@ -300721,12 +301045,20 @@
 82:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 82:   1
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
+82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: 
+82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
+82:   COM removal frequency is set to (5).
+82:   Other settings require a global communication frequency of 2.
+82:   Note that this will require additional global communication steps,
+82:   which will reduce performance when using multiple ranks.
+82:   Consider setting nstcomm to a multiple of 2.
+82: 
+82: 
+82: There were 4 NOTEs
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -300737,16 +301069,6 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: 
-82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
-82:   COM removal frequency is set to (5).
-82:   Other settings require a global communication frequency of 2.
-82:   Note that this will require additional global communication steps,
-82:   which will reduce performance when using multiple ranks.
-82:   Consider setting nstcomm to a multiple of 2.
-82: 
-82: 
-82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -300763,13 +301085,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 36 % of the run time was spent communicating energies,
+82: NOTE: 35 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      188.0
+82:        Time:        0.001        0.001      187.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1843.110        0.013
+82: Performance:     1951.717        0.012
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
@@ -300801,19 +301123,6 @@
 82: 
 82: 
 82: There were 4 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-82: 
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
-82: 
-82: NOTE: The number of threads is not equal to the number of (logical) cpus
-82:       and the -pin option is set to auto: will not pin threads to cpus.
-82:       This can lead to significant performance degradation.
-82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: starting mdrun 'Argon'
-82: 16 steps,      0.0 ps.
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -300827,16 +301136,29 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+82: 
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
+82: 
+82: 
+82: NOTE: The number of threads is not equal to the number of (logical) cpus
+82:       and the -pin option is set to auto: will not pin threads to cpus.
+82:       This can lead to significant performance degradation.
+82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+82: starting mdrun 'Argon'
+82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 40 % of the run time was spent communicating energies,
+82: NOTE: 34 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.5
+82:        Time:        0.001        0.009       15.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1374.059        0.017
+82: Performance:      167.987        0.143
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: 
@@ -300865,9 +301187,12 @@
 82: There were 3 NOTEs
 82: 
 82: There was 1 WARNING
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+82: 
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (37 ms)
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (208 ms)
 82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
@@ -300882,9 +301207,6 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-82: 
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
 82: 
@@ -300902,9 +301224,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.5
+82:        Time:        0.002        0.001      190.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1502.401        0.016
+82: Performance:     1541.112        0.016
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -300926,11 +301248,24 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 3 NOTEs
 82: 
 82: There was 1 WARNING
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -300946,29 +301281,18 @@
 82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE: 31 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.3
+82:        Time:        0.002        0.001      188.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1675.212        0.014
+82: Performance:     1710.563        0.014
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -300995,9 +301319,6 @@
 82: There were 3 NOTEs
 82: 
 82: There was 1 WARNING
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         WithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -301011,6 +301332,7 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
 82: Using 2 MPI processes
@@ -301026,17 +301348,15 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 34 % of the run time was spent communicating energies,
+82: NOTE: 94 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      188.6
+82:        Time:        0.017        0.009      197.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1874.800        0.013
+82: Performance:      170.587        0.141
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -301065,7 +301385,22 @@
 82: 
 82: There was 1 WARNING
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
@@ -301080,26 +301415,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
+82: NOTE: 36 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.0
+82:        Time:        0.001        0.001      187.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1754.405        0.014
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
+82: Performance:     1888.594        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 82: 
@@ -301124,17 +301446,16 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: 
-82: There were 3 NOTEs
-82: 
-82: There was 1 WARNING
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: 
+82: There were 3 NOTEs
+82: 
+82: There was 1 WARNING
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -301145,6 +301466,7 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
 82: Using 2 MPI processes
@@ -301160,13 +301482,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
+82: NOTE: 36 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.0
+82:        Time:        0.001        0.001      187.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1777.180        0.014
+82: Performance:     1911.744        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
@@ -301194,19 +301516,6 @@
 82:   We recommend using the C-rescale barostat instead.
 82: 
 82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
 82: 
@@ -301227,18 +301536,31 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
+82: NOTE: 36 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.2
+82:        Time:        0.001        0.001      187.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1717.717        0.014
+82: Performance:     1901.418        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (35 ms)
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (102 ms)
 82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -301255,10 +301577,12 @@
 82:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 82:   1
 82: 
+82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: 
+82: There were 3 NOTEs
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -301269,8 +301593,6 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: 
-82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -301291,9 +301613,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.2
+82:        Time:        0.002        0.001      189.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1400.931        0.017
+82: Performance:     1495.653        0.016
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -301312,19 +301634,6 @@
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 3 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-82: 
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
-82: 
-82: NOTE: The number of threads is not equal to the number of (logical) cpus
-82:       and the -pin option is set to auto: will not pin threads to cpus.
-82:       This can lead to significant performance degradation.
-82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: starting mdrun 'Argon'
-82: 16 steps,      0.0 ps.
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -301338,16 +301647,29 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+82: 
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
+82: 
+82: 
+82: NOTE: The number of threads is not equal to the number of (logical) cpus
+82:       and the -pin option is set to auto: will not pin threads to cpus.
+82:       This can lead to significant performance degradation.
+82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+82: starting mdrun 'Argon'
+82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 24 % of the run time was spent communicating energies,
+82: NOTE: 5 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.6
+82:        Time:        0.002        0.009       18.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1217.388        0.020
+82: Performance:      164.129        0.146
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -301368,10 +301690,23 @@
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 3 NOTEs
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
@@ -301392,24 +301727,11 @@
 82:                Core t (s)   Wall t (s)        (%)
 82:        Time:        0.001        0.001      187.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1870.815        0.013
+82: Performance:     1891.203        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -301429,19 +301751,6 @@
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 3 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-82: 
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
-82: 
-82: NOTE: The number of threads is not equal to the number of (logical) cpus
-82:       and the -pin option is set to auto: will not pin threads to cpus.
-82:       This can lead to significant performance degradation.
-82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: starting mdrun 'Argon'
-82: 16 steps,      0.0 ps.
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -301455,16 +301764,31 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+82: 
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
+82: 
+82: 
+82: NOTE: The number of threads is not equal to the number of (logical) cpus
+82:       and the -pin option is set to auto: will not pin threads to cpus.
+82:       This can lead to significant performance degradation.
+82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+82: starting mdrun 'Argon'
+82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 52 % of the run time was spent communicating energies,
+82: NOTE: 36 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.0
+82:        Time:        0.001        0.001      187.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1226.355        0.020
+82: Performance:     1908.191        0.013
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: 
@@ -301486,21 +301810,6 @@
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -301514,18 +301823,29 @@
 82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 38 % of the run time was spent communicating energies,
+82: NOTE: 82 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.5
+82:        Time:        0.041        0.021      199.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1733.425        0.014
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
+82: Performance:       71.237        0.337
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: 
@@ -301550,16 +301870,8 @@
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
-82: 
-82: NOTE: The number of threads is not equal to the number of (logical) cpus
-82:       and the -pin option is set to auto: will not pin threads to cpus.
-82:       This can lead to significant performance degradation.
-82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: starting mdrun 'Argon'
-82: 16 steps,      0.0 ps.
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -301573,16 +301885,26 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
+82: 
+82: 
+82: NOTE: The number of threads is not equal to the number of (logical) cpus
+82:       and the -pin option is set to auto: will not pin threads to cpus.
+82:       This can lead to significant performance degradation.
+82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+82: starting mdrun 'Argon'
+82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 24 % of the run time was spent communicating energies,
+82: NOTE: 36 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.9
+82:        Time:        0.001        0.001      187.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1129.038        0.021
+82: Performance:     1905.240        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: 
@@ -301600,11 +301922,16 @@
 82:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 82:   1
 82: 
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (123 ms)
+82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -301621,18 +301948,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 31 % of the run time was spent communicating energies,
+82: NOTE: 28 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.7
+82:        Time:        0.002        0.001      190.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1452.628        0.017
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (36 ms)
-82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Performance:     1517.761        0.016
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -301661,19 +301983,6 @@
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 3 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-82: 
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
-82: 
-82: NOTE: The number of threads is not equal to the number of (logical) cpus
-82:       and the -pin option is set to auto: will not pin threads to cpus.
-82:       This can lead to significant performance degradation.
-82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: starting mdrun 'Argon'
-82: 16 steps,      0.0 ps.
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -301687,18 +301996,33 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+82: 
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
+82: 
+82: 
+82: NOTE: The number of threads is not equal to the number of (logical) cpus
+82:       and the -pin option is set to auto: will not pin threads to cpus.
+82:       This can lead to significant performance degradation.
+82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+82: starting mdrun 'Argon'
+82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 21 % of the run time was spent communicating energies,
+82: NOTE: 31 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      192.1
+82:        Time:        0.002        0.001      188.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1080.143        0.022
+82: Performance:     1789.310        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -301717,9 +302041,7 @@
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
 82: Using 2 MPI processes
@@ -301735,18 +302057,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 34 % of the run time was spent communicating energies,
+82: NOTE: 33 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      188.7
+82:        Time:        0.001        0.001      188.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1881.097        0.013
+82: Performance:     1995.657        0.012
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: 
@@ -301778,19 +302100,6 @@
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 3 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-82: 
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
-82: 
-82: NOTE: The number of threads is not equal to the number of (logical) cpus
-82:       and the -pin option is set to auto: will not pin threads to cpus.
-82:       This can lead to significant performance degradation.
-82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: starting mdrun 'Argon'
-82: 16 steps,      0.0 ps.
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -301804,16 +302113,29 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+82: 
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
+82: 
+82: 
+82: NOTE: The number of threads is not equal to the number of (logical) cpus
+82:       and the -pin option is set to auto: will not pin threads to cpus.
+82:       This can lead to significant performance degradation.
+82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+82: starting mdrun 'Argon'
+82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
+82: NOTE: 46 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.5
+82:        Time:        0.106        0.053      199.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1706.063        0.014
+82: Performance:       27.715        0.866
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 82: 
@@ -301832,11 +302154,24 @@
 82:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 82:   1
 82: 
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -301853,30 +302188,17 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
+82: NOTE: 36 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.2
+82:        Time:        0.001        0.001      187.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1772.833        0.014
+82: Performance:     1933.342        0.012
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -301893,8 +302215,21 @@
 82:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 82:   1
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -301912,28 +302247,19 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 36 % of the run time was spent communicating energies,
+82: NOTE: 35 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      187.3
+82:        Time:        0.001        0.001      187.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1758.411        0.014
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
+82: Performance:     1886.859        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (212 ms)
+82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -301944,12 +302270,23 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
 82: Using 2 MPI processes
@@ -301965,18 +302302,27 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 32 % of the run time was spent communicating energies,
+82: NOTE: 30 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.2
+82:        Time:        0.002        0.001      191.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1523.956        0.016
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (35 ms)
-82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
+82: Performance:     1568.978        0.015
+82: 
+82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+82:   your simulation.
+82: 
+82: 
+82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+82:   Setting nstcalcenergy (100) equal to nstenergy (1)
+82: 
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -301988,17 +302334,6 @@
 82: 
 82: This run will generate roughly 0 Mb of data
 82: 
-82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-82:   your simulation.
-82: 
-82: 
-82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-82:   Setting nstcalcenergy (100) equal to nstenergy (1)
-82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: 
 82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -302016,18 +302351,31 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 33 % of the run time was spent communicating energies,
+82: NOTE: 31 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.1
+82:        Time:        0.002        0.001      190.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1696.900        0.014
+82: Performance:     1813.006        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         Generated 1 of the 1 non-bonded parameter combinations
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+82:   your simulation.
+82: 
+82: 
+82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+82:   Setting nstcalcenergy (100) equal to nstenergy (4)
+82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -302038,17 +302386,6 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-82:   your simulation.
-82: 
-82: 
-82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-82:   Setting nstcalcenergy (100) equal to nstenergy (4)
-82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -302060,22 +302397,7 @@
 82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
@@ -302090,17 +302412,15 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 31 % of the run time was spent communicating energies,
+82: NOTE: 30 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      189.4
+82:        Time:        0.001        0.001      188.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1975.182        0.012
+82: Performance:     2114.862        0.011
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -302112,7 +302432,22 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Number of degrees of freedom in T-Coupling group System is 33.00
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -302139,26 +302474,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 33 % of the run time was spent communicating energies,
+82: NOTE: 95 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.001        0.001      189.3
+82:        Time:        0.023        0.013      181.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1881.959        0.013
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
+82: Performance:      117.168        0.205
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 82: 
@@ -302172,8 +302494,23 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   COM removal frequency is set to (5).
 82:   Other settings require a global communication frequency of 100.
@@ -302184,8 +302521,6 @@
 82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
 82: Using 2 MPI processes
@@ -302201,20 +302536,32 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 33 % of the run time was spent communicating energies,
+82: NOTE: 32 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.2
+82:        Time:        0.001        0.001      189.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1797.926        0.013
+82: Performance:     2091.172        0.011
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
+82: 
+82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+82:   your simulation.
+82: 
+82: 
+82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
+82:   setting nstcomm equal to nstcalcenergy for less overhead
+82: 
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -302226,18 +302573,6 @@
 82: 
 82: This run will generate roughly 0 Mb of data
 82: 
-82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-82:   your simulation.
-82: 
-82: 
-82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
-82:   setting nstcomm equal to nstcalcenergy for less overhead
-82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   COM removal frequency is set to (5).
 82:   Other settings require a global communication frequency of 100.
@@ -302267,27 +302602,14 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.2
+82:        Time:        0.002        0.001      189.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1776.923        0.014
+82: Performance:     1820.775        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (34 ms)
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (179 ms)
 82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
@@ -302305,8 +302627,21 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 2 NOTEs
 82: 
 82: There was 1 WARNING
@@ -302326,26 +302661,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 31 % of the run time was spent communicating energies,
+82: NOTE: 56 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.0
+82:        Time:        0.049        0.025      199.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1457.266        0.016
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
+82: Performance:       59.451        0.404
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -302362,8 +302684,21 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 2 NOTEs
 82: 
 82: There was 1 WARNING
@@ -302383,31 +302718,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 32 % of the run time was spent communicating energies,
+82: NOTE: 31 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.9
+82:        Time:        0.002        0.001      189.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1644.140        0.015
+82: Performance:     1742.003        0.014
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -302423,13 +302745,26 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 2 NOTEs
 82: 
 82: There was 1 WARNING
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: 
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
@@ -302444,30 +302779,17 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 34 % of the run time was spent communicating energies,
+82: NOTE: 32 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.4
+82:        Time:        0.001        0.001      188.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1841.732        0.013
+82: Performance:     1992.430        0.012
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -302485,8 +302807,21 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 2 NOTEs
 82: 
 82: There was 1 WARNING
@@ -302506,30 +302841,17 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
+82: NOTE: 35 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.7
+82:        Time:        0.001        0.001      189.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1698.537        0.014
+82: Performance:     1927.897        0.012
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -302547,8 +302869,21 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 2 NOTEs
 82: 
 82: There was 1 WARNING
@@ -302568,13 +302903,15 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 36 % of the run time was spent communicating energies,
+82: NOTE: 35 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.1
+82:        Time:        0.001        0.001      189.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1691.541        0.014
+82: Performance:     1893.819        0.013
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 82: 
@@ -302594,24 +302931,10 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -302622,9 +302945,6 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (35 ms)
-82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14
-82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
 82: 
@@ -302645,17 +302965,19 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
+82: NOTE: 35 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.5
+82:        Time:        0.001        0.001      188.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1572.583        0.015
+82: Performance:     1886.859        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (173 ms)
+82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -302666,8 +302988,21 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -302685,13 +303020,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 31 % of the run time was spent communicating energies,
+82: NOTE: 30 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.4
+82:        Time:        0.002        0.001      190.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1444.962        0.017
+82: Performance:     1538.994        0.016
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -302705,6 +303040,7 @@
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -302715,20 +303051,6 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
-82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -302747,17 +303069,15 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 31 % of the run time was spent communicating energies,
+82: NOTE: 93 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.4
+82:        Time:        0.019        0.011      180.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1578.627        0.015
+82: Performance:      136.765        0.175
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -302768,18 +303088,12 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (4)
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: 
-82: There were 2 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-82: 
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -302791,6 +303105,14 @@
 82: 
 82: This run will generate roughly 0 Mb of data
 82: 
+82: There were 2 NOTEs
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+82: 
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
+82: 
+82: 
 82: NOTE: The number of threads is not equal to the number of (logical) cpus
 82:       and the -pin option is set to auto: will not pin threads to cpus.
 82:       This can lead to significant performance degradation.
@@ -302800,15 +303122,17 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 35 % of the run time was spent communicating energies,
+82: NOTE: 33 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.6
+82:        Time:        0.001        0.001      189.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1785.679        0.013
+82: Performance:     1986.007        0.012
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -302820,9 +303144,20 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Number of degrees of freedom in T-Coupling group System is 33.00
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -302841,13 +303176,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
+82: NOTE: 36 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.3
+82:        Time:        0.001        0.001      189.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1712.941        0.014
+82: Performance:     1877.657        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
@@ -302863,25 +303198,10 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: 
-82: There were 2 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-82: 
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
-82: 
-82: NOTE: The number of threads is not equal to the number of (logical) cpus
-82:       and the -pin option is set to auto: will not pin threads to cpus.
-82:       This can lead to significant performance degradation.
-82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: starting mdrun 'Argon'
-82: 16 steps,      0.0 ps.
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -302892,29 +303212,33 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: There were 2 NOTEs
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
 82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: This run will generate roughly 0 Mb of data
+82: NOTE: The number of threads is not equal to the number of (logical) cpus
+82:       and the -pin option is set to auto: will not pin threads to cpus.
+82:       This can lead to significant performance degradation.
+82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+82: starting mdrun 'Argon'
+82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 39 % of the run time was spent communicating energies,
+82: NOTE: 37 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.2
+82:        Time:        0.002        0.001      188.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1217.509        0.020
+82: Performance:     1753.656        0.014
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 82: 
@@ -302928,11 +303252,22 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 2 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -302949,20 +303284,33 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
+82: NOTE: 44 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.0
+82:        Time:        0.052        0.026      199.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1729.289        0.014
+82: Performance:       56.458        0.425
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (178 ms)
+82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15
+82: 
+82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
+82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+82:   your simulation.
+82: 
+82: 
+82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
+82:   Setting nstcalcenergy (100) equal to nstenergy (1)
+82: 
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -302973,19 +303321,6 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (35 ms)
-82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15
-82: 
-82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
-82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-82:   your simulation.
-82: 
-82: 
-82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
-82:   Setting nstcalcenergy (100) equal to nstenergy (1)
-82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -303004,13 +303339,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 24 % of the run time was spent communicating energies,
+82: NOTE: 30 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      193.3
+82:        Time:        0.002        0.001      190.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1057.431        0.023
+82: Performance:     1564.595        0.015
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -303021,12 +303356,10 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: 
-82: There were 2 NOTEs
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -303037,19 +303370,8 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
 82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
+82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -303066,17 +303388,15 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 32 % of the run time was spent communicating energies,
+82: NOTE: 29 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      187.3
+82:        Time:        0.002        0.001      190.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1468.731        0.016
+82: Performance:     1560.236        0.015
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -303087,7 +303407,22 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (4)
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Number of degrees of freedom in T-Coupling group System is 33.00
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -303103,29 +303438,16 @@
 82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 38 % of the run time was spent communicating energies,
+82: NOTE: 14 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.3
+82:        Time:        0.012        0.006      198.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1331.301        0.018
+82: Performance:      243.305        0.099
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -303139,14 +303461,12 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: 
-82: There were 2 NOTEs
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -303157,7 +303477,9 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: 
+82: There were 2 NOTEs
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
 82: Using 2 MPI processes
@@ -303173,13 +303495,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 38 % of the run time was spent communicating energies,
+82: NOTE: 36 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.4
+82:        Time:        0.001        0.001      189.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1585.126        0.015
+82: Performance:     1873.375        0.013
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
@@ -303195,8 +303517,21 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -303211,29 +303546,18 @@
 82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 40 % of the run time was spent communicating energies,
+82: NOTE: 35 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.8
+82:        Time:        0.001        0.001      189.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1332.597        0.018
+82: Performance:     1891.203        0.013
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 82: 
@@ -303247,11 +303571,22 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 2 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -303268,31 +303603,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
+82: NOTE: 89 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.5
+82:        Time:        0.016        0.013      123.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1700.647        0.014
+82: Performance:      116.345        0.206
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (35 ms)
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (159 ms)
 82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -303304,6 +303626,9 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -303311,6 +303636,16 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
@@ -303330,18 +303665,18 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.3%.
-82:  The balanceable part of the MD step is 60%, load imbalance is computed from this.
+82:  Average load imbalance: 1.4%.
+82:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
 82:  Part of the total run time spent waiting due to load imbalance: 0.8%.
 82: 
 82: 
-82: NOTE: 15 % of the run time was spent communicating energies,
+82: NOTE: 24 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      187.9
+82:        Time:        0.003        0.001      188.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:      921.969        0.026
+82: Performance:     1006.715        0.024
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -303352,6 +303687,9 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -303359,11 +303697,6 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
-82: There were 3 NOTEs
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -303373,19 +303706,8 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
 82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
+82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
@@ -303404,18 +303726,18 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.6%.
-82:  The balanceable part of the MD step is 61%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+82:  Average load imbalance: 1.9%.
+82:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.1%.
 82: 
 82: 
-82: NOTE: 28 % of the run time was spent communicating energies,
+82: NOTE: 26 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      187.4
+82:        Time:        0.002        0.001      188.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1097.069        0.022
+82: Performance:     1125.325        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
@@ -303430,6 +303752,9 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (4)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -303437,6 +303762,16 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 82:   COM removal frequency is set to (5).
 82:   Other settings require a global communication frequency of 4.
@@ -303458,37 +303793,24 @@
 82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: Writing final coordinates.
 82: 
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.2%.
+82:  Average load imbalance: 3.6%.
 82:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.1%.
+82:  Part of the total run time spent waiting due to load imbalance: 1.8%.
 82: 
 82: 
-82: NOTE: 34 % of the run time was spent communicating energies,
+82: NOTE: 19 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      189.1
+82:        Time:        0.003        0.002      151.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:      822.399        0.029
+82: Performance:      788.707        0.030
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -303502,13 +303824,28 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 82:   NVE simulation: will use the initial temperature of 68.810 K for
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 82:   COM removal frequency is set to (5).
 82:   Other settings require a global communication frequency of 100.
@@ -303518,9 +303855,7 @@
 82: 
 82: 
 82: There were 4 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
@@ -303537,37 +303872,23 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was turned on during the run due to measured imbalance.
-82:  Average load imbalance: 5.7%.
-82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 2.6%.
-82:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+82:  DLB was off during the run due to low measured imbalance.
+82:  Average load imbalance: 3.4%.
+82:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.5%.
 82: 
 82: 
 82: NOTE: 25 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      185.1
+82:        Time:        0.002        0.001      185.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1140.745        0.021
+82: Performance:     1163.144        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -303579,6 +303900,9 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -303586,6 +303910,16 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 82:   COM removal frequency is set to (5).
 82:   Other settings require a global communication frequency of 100.
@@ -303613,18 +303947,18 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 6.3%.
-82:  The balanceable part of the MD step is 25%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.6%.
+82:  Average load imbalance: 3.0%.
+82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.4%.
 82: 
 82: 
-82: NOTE: 19 % of the run time was spent communicating energies,
+82: NOTE: 24 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      187.9
+82:        Time:        0.002        0.001      185.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:      928.569        0.026
+82: Performance:     1246.075        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 82: 
@@ -303638,6 +303972,11 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -303645,21 +303984,6 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
-82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
-82:   COM removal frequency is set to (5).
-82:   Other settings require a global communication frequency of 100.
-82:   Note that this will require additional global communication steps,
-82:   which will reduce performance when using multiple ranks.
-82:   Consider setting nstcomm to a multiple of 100.
-82: 
-82: 
-82: There were 4 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -303669,19 +303993,16 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
+82:   COM removal frequency is set to (5).
+82:   Other settings require a global communication frequency of 100.
+82:   Note that this will require additional global communication steps,
+82:   which will reduce performance when using multiple ranks.
+82:   Consider setting nstcomm to a multiple of 100.
 82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: This run will generate roughly 0 Mb of data
+82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
@@ -303700,22 +304021,24 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.7%.
+82:  Average load imbalance: 1.4%.
 82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 82: 
 82: 
-82: NOTE: 26 % of the run time was spent communicating energies,
+82: NOTE: 25 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      185.2
+82:        Time:        0.002        0.001      185.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1145.092        0.021
+82: Performance:     1226.233        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (136 ms)
+82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -303732,6 +304055,9 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -303739,6 +304065,16 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: 
 82: There was 1 WARNING
@@ -303754,39 +304090,24 @@
 82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (36 ms)
-82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: Writing final coordinates.
 82: 
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.2%.
-82:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+82:  Average load imbalance: 1.4%.
+82:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.8%.
 82: 
 82: 
-82: NOTE: 19 % of the run time was spent communicating energies,
+82: NOTE: 24 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      189.6
+82:        Time:        0.003        0.001      187.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:      713.982        0.034
+82: Performance:      984.278        0.024
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -303803,6 +304124,9 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -303810,6 +304134,16 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: 
 82: There was 1 WARNING
@@ -303831,34 +304165,22 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.2%.
-82:  The balanceable part of the MD step is 61%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+82:  Average load imbalance: 2.4%.
+82:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.4%.
 82: 
 82: 
-82: NOTE: 29 % of the run time was spent communicating energies,
+82: NOTE: 26 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      188.4
+82:        Time:        0.003        0.001      187.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:      947.711        0.025
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
+82: Performance:     1098.145        0.022
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -303875,6 +304197,9 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -303882,12 +304207,21 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: 
 82: There was 1 WARNING
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Can not increase nstlist because an NVE ensemble is used
+82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
 82: 
@@ -303904,35 +304238,22 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.4%.
-82:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+82:  Average load imbalance: 1.7%.
+82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.9%.
 82: 
 82: 
-82: NOTE: 28 % of the run time was spent communicating energies,
+82: NOTE: 27 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      186.8
+82:        Time:        0.002        0.001      187.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1093.079        0.022
+82: Performance:     1117.163        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -303950,6 +304271,9 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -303957,6 +304281,16 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: 
 82: There was 1 WARNING
@@ -303972,37 +304306,26 @@
 82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: Writing final coordinates.
 82: 
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.2%.
-82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+82:  Average load imbalance: 2.4%.
+82:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.3%.
 82: 
 82: 
-82: NOTE: 29 % of the run time was spent communicating energies,
+82: NOTE: 28 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      186.2
+82:        Time:        0.003        0.001      186.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:      985.616        0.024
+82: Performance:     1094.730        0.022
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 82: 
@@ -304022,6 +304345,9 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -304029,13 +304355,19 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: 
 82: There was 1 WARNING
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
@@ -304054,18 +304386,20 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.1%.
+82:  Average load imbalance: 1.9%.
 82:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  Part of the total run time spent waiting due to load imbalance: 1.0%.
 82: 
 82: 
-82: NOTE: 30 % of the run time was spent communicating energies,
+82: NOTE: 29 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      186.4
+82:        Time:        0.002        0.001      187.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1024.546        0.023
+82: Performance:     1115.141        0.022
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 82: 
@@ -304085,6 +304419,9 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -304092,6 +304429,16 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: 
 82: There was 1 WARNING
@@ -304107,52 +304454,30 @@
 82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: Writing final coordinates.
 82: 
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.3%.
-82:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.3%.
+82:  Average load imbalance: 2.8%.
+82:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.5%.
 82: 
 82: 
-82: NOTE: 33 % of the run time was spent communicating energies,
+82: NOTE: 27 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      188.6
+82:        Time:        0.002        0.001      186.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:      798.625        0.030
+82: Performance:     1119.803        0.021
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (114 ms)
+82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -304163,10 +304488,6 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (38 ms)
-82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -304177,6 +304498,16 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
@@ -304196,18 +304527,18 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.4%.
-82:  The balanceable part of the MD step is 62%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+82:  Average load imbalance: 1.1%.
+82:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 82: 
 82: 
-82: NOTE: 23 % of the run time was spent communicating energies,
+82: NOTE: 24 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      189.3
+82:        Time:        0.003        0.002      187.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:      923.420        0.026
+82: Performance:      972.316        0.025
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -304218,37 +304549,15 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: 
-82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
-82:   NVE simulation: will use the initial temperature of 68.810 K for
-82:   determining the Verlet buffer size
-82: 
-82: 
-82: There were 3 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Can not increase nstlist because an NVE ensemble is used
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
-82: 
-82: NOTE: The number of threads is not equal to the number of (logical) cpus
-82:       and the -pin option is set to auto: will not pin threads to cpus.
-82:       This can lead to significant performance degradation.
-82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: 
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
+82:   NVE simulation: will use the initial temperature of 68.810 K for
+82:   determining the Verlet buffer size
+82: 
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 82: 
@@ -304259,6 +304568,18 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: 
+82: There were 3 NOTEs
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Can not increase nstlist because an NVE ensemble is used
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
+82: 
+82: 
+82: NOTE: The number of threads is not equal to the number of (logical) cpus
+82:       and the -pin option is set to auto: will not pin threads to cpus.
+82:       This can lead to significant performance degradation.
+82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
 82: 
@@ -304266,20 +304587,19 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was turned on during the run due to measured imbalance.
-82:  Average load imbalance: 4.5%.
-82:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 2.7%.
-82:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+82:  DLB was off during the run due to low measured imbalance.
+82:  Average load imbalance: 2.0%.
+82:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.2%.
 82: 
 82: 
 82: NOTE: 27 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      188.0
+82:        Time:        0.003        0.001      188.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1000.096        0.024
+82: Performance:     1030.544        0.023
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
@@ -304294,6 +304614,9 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (4)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -304301,6 +304624,16 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
@@ -304316,37 +304649,26 @@
 82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.0%.
-82:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  Average load imbalance: 1.8%.
+82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.9%.
 82: 
 82: 
 82: NOTE: 27 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      186.9
+82:        Time:        0.002        0.001      187.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1065.754        0.023
+82: Performance:     1177.371        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -304358,6 +304680,9 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -304365,11 +304690,19 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Can not increase nstlist because an NVE ensemble is used
+82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
 82: 
@@ -304386,35 +304719,22 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.4%.
-82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+82:  Average load imbalance: 1.8%.
+82:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.9%.
 82: 
 82: 
-82: NOTE: 28 % of the run time was spent communicating energies,
+82: NOTE: 27 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      186.7
+82:        Time:        0.002        0.001      186.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1064.465        0.023
+82: Performance:     1109.917        0.022
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -304426,6 +304746,9 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -304433,6 +304756,16 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
@@ -304446,37 +304779,26 @@
 82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: Writing final coordinates.
 82: 
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.9%.
-82:  The balanceable part of the MD step is 30%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  Average load imbalance: 2.0%.
+82:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.0%.
 82: 
 82: 
-82: NOTE: 39 % of the run time was spent communicating energies,
+82: NOTE: 27 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      188.2
+82:        Time:        0.003        0.001      187.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:      834.091        0.029
+82: Performance:     1057.976        0.023
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 82: 
@@ -304490,8 +304812,6 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -304503,6 +304823,16 @@
 82: 
 82: 
 82: There were 3 NOTEs
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
@@ -304520,34 +304850,30 @@
 82: 
 82: 
 82: Dynamic load balancing report:
-82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.3%.
-82:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.1%.
+82:  DLB was turned on during the run due to measured imbalance.
+82:  Average load imbalance: 21.8%.
+82:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 12.8%.
+82:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 82: 
+82: NOTE: 12.8 % of the available CPU time was lost due to load imbalance
+82:       in the domain decomposition.
+82:       You can consider manually changing the decomposition (option -dd);
+82:       e.g. by using fewer domains along the box dimension in which there is
+82:       considerable inhomogeneity in the simulated system.
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 82: 
-82: NOTE: 27 % of the run time was spent communicating energies,
+82: NOTE: 61 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      186.6
+82:        Time:        1.608        0.830      193.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1023.184        0.023
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
+82: Performance:        1.770       13.559
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (38 ms)
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (1352 ms)
 82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
@@ -304559,10 +304885,6 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: 
-82: There were 2 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -304576,6 +304898,10 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: 
+82: There were 2 NOTEs
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
 82: Using 2 MPI processes
@@ -304591,13 +304917,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 10 % of the run time was spent communicating energies,
+82: NOTE: 64 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      186.7
+82:        Time:        1.477        0.739      200.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:      990.768        0.024
+82: Performance:        1.989       12.068
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -304611,19 +304937,6 @@
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-82: 
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
-82: 
-82: NOTE: The number of threads is not equal to the number of (logical) cpus
-82:       and the -pin option is set to auto: will not pin threads to cpus.
-82:       This can lead to significant performance degradation.
-82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: starting mdrun 'Argon'
-82: 16 steps,      0.0 ps.
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -304637,6 +304950,19 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+82: 
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
+82: 
+82: 
+82: NOTE: The number of threads is not equal to the number of (logical) cpus
+82:       and the -pin option is set to auto: will not pin threads to cpus.
+82:       This can lead to significant performance degradation.
+82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+82: starting mdrun 'Argon'
+82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
 82: 
@@ -304644,11 +304970,13 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      184.7
+82:        Time:        0.002        0.001      185.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1064.282        0.023
+82: Performance:     1156.051        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -304660,6 +304988,19 @@
 82:   Setting nstcalcenergy (100) equal to nstenergy (4)
 82: 
 82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -304670,9 +305011,7 @@
 82: 
 82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
 82: Using 2 MPI processes
@@ -304692,26 +305031,13 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      184.2
+82:        Time:        0.002        0.001      184.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1189.419        0.020
+82: Performance:     1314.961        0.018
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -304734,6 +305060,19 @@
 82: 
 82: 
 82: There were 3 NOTEs
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -304754,9 +305093,11 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      188.2
+82:        Time:        0.002        0.001      184.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:      851.793        0.028
+82: Performance:     1250.374        0.019
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 82: 
@@ -304765,21 +305106,6 @@
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
 82:   your simulation.
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
@@ -304796,6 +305122,19 @@
 82: 
 82: 
 82: There were 3 NOTEs
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -304812,30 +305151,17 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      185.1
+82:        Time:        0.002        0.001      183.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1122.250        0.021
+82: Performance:     1252.153        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -304858,9 +305184,6 @@
 82: 
 82: 
 82: There were 3 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-82: 
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -304874,6 +305197,9 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+82: 
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
 82: 
@@ -304887,19 +305213,20 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
 82:        Time:        0.002        0.001      183.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1146.050        0.021
+82: Performance:     1274.562        0.019
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (38 ms)
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (1246 ms)
 82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20
+82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -304916,6 +305243,18 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
@@ -304934,29 +305273,13 @@
 82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
-82:       you might want to increase some nst* mdp options
-82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      186.3
+82:        Time:        0.011        0.019       54.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:      929.130        0.026
+82: Performance:       75.567        0.318
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -304973,6 +305296,19 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
@@ -304994,30 +305330,17 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 10 % of the run time was spent communicating energies,
+82: NOTE: 11 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      185.3
+82:        Time:        0.002        0.001      186.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1032.617        0.023
+82: Performance:     1135.384        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -305034,6 +305357,19 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
@@ -305050,19 +305386,6 @@
 82:       and the -pin option is set to auto: will not pin threads to cpus.
 82:       This can lead to significant performance degradation.
 82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
 82: 
@@ -305072,9 +305395,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      185.5
+82:        Time:        0.002        0.001      185.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1068.435        0.022
+82: Performance:     1213.910        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
@@ -305096,6 +305419,19 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
@@ -305116,27 +305452,14 @@
 82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.002      150.9
+82:        Time:        0.002        0.001      185.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:      899.094        0.027
+82: Performance:     1164.573        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 82: 
@@ -305156,14 +305479,27 @@
 82:   and should not be used for new production simulations (in our opinion).
 82:   We recommend using the C-rescale barostat instead.
 82: 
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
 82: 
 82: There was 1 WARNING
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
 82: Using 2 MPI processes
@@ -305179,13 +305515,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 10 % of the run time was spent communicating energies,
+82: NOTE: 9 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      184.1
+82:        Time:        0.002        0.001      185.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1095.509        0.022
+82: Performance:     1163.913        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
@@ -305208,23 +305544,6 @@
 82:   We recommend using the C-rescale barostat instead.
 82: 
 82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: 
-82: There were 2 NOTEs
-82: 
-82: There was 1 WARNING
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-82: 
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
-82: 
-82: NOTE: The number of threads is not equal to the number of (logical) cpus
-82:       and the -pin option is set to auto: will not pin threads to cpus.
-82:       This can lead to significant performance degradation.
-82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: starting mdrun 'Argon'
-82: 16 steps,      0.0 ps.
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -305238,31 +305557,40 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: There were 2 NOTEs
 82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: There was 1 WARNING
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
 82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: This run will generate roughly 0 Mb of data
+82: NOTE: The number of threads is not equal to the number of (logical) cpus
+82:       and the -pin option is set to auto: will not pin threads to cpus.
+82:       This can lead to significant performance degradation.
+82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+82: starting mdrun 'Argon'
+82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      184.9
+82:        Time:        0.002        0.001      184.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1058.612        0.023
+82: Performance:     1184.274        0.020
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (274 ms)
+82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21
+82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -305273,11 +305601,21 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -305294,28 +305632,10 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
-82:       you might want to increase some nst* mdp options
-82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      186.8
+82:        Time:        0.007        0.017       38.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:      965.383        0.025
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (38 ms)
-82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
+82: Performance:       84.401        0.284
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -305326,6 +305646,9 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
@@ -305345,16 +305668,28 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      187.6
+82:        Time:        0.002        0.001      186.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:      838.119        0.029
+82: Performance:     1109.617        0.022
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -305364,8 +305699,7 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (4)
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -305379,10 +305713,6 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -305405,12 +305735,12 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      184.7
+82:        Time:        0.002        0.001      184.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1127.178        0.021
+82: Performance:     1182.569        0.020
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
@@ -305423,20 +305753,6 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: 
-82: There were 2 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -305450,6 +305766,10 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: 
+82: There were 2 NOTEs
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
 82: Using 2 MPI processes
@@ -305465,13 +305785,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      184.1
+82:        Time:        0.002        0.001      185.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1045.852        0.023
+82: Performance:     1106.727        0.022
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
@@ -305490,19 +305810,6 @@
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-82: 
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
-82: 
-82: NOTE: The number of threads is not equal to the number of (logical) cpus
-82:       and the -pin option is set to auto: will not pin threads to cpus.
-82:       This can lead to significant performance degradation.
-82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: starting mdrun 'Argon'
-82: 16 steps,      0.0 ps.
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -305516,16 +305823,29 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+82: 
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
+82: 
+82: 
+82: NOTE: The number of threads is not equal to the number of (logical) cpus
+82:       and the -pin option is set to auto: will not pin threads to cpus.
+82:       This can lead to significant performance degradation.
+82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+82: starting mdrun 'Argon'
+82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      186.3
+82:        Time:        0.043        0.021      198.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:      899.751        0.027
+82: Performance:       68.536        0.350
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 82: 
@@ -305539,11 +305859,25 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (155 ms)
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -305560,19 +305894,30 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 10 % of the run time was spent communicating energies,
+82: NOTE: 11 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      182.0
+82:        Time:        0.002        0.001      185.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1096.874        0.022
+82: Performance:     1137.060        0.021
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
+82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
+82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
+82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+82:   your simulation.
+82: 
+82: 
+82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
+82:   Setting nstcalcenergy (100) equal to nstenergy (1)
+82: 
+82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
@@ -305584,18 +305929,6 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (38 ms)
-82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22
-82: 
-82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
-82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-82:   your simulation.
-82: 
-82: 
-82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
-82:   Setting nstcalcenergy (100) equal to nstenergy (1)
-82: 
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
@@ -305615,13 +305948,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 15 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      189.2
+82:        Time:        0.003        0.002      185.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:      703.505        0.034
+82: Performance:      932.011        0.026
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -305632,6 +305965,9 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
+82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: 
+82: There were 2 NOTEs
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -305645,12 +305981,6 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: 
-82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -305667,18 +305997,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      186.6
+82:        Time:        0.003        0.001      187.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:      959.295        0.025
+82: Performance:      992.204        0.024
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -305688,6 +306018,19 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (4)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
@@ -305705,29 +306048,6 @@
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
 82: 
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE: The number of threads is not equal to the number of (logical) cpus
 82:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -305738,13 +306058,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      186.5
+82:        Time:        0.003        0.001      183.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:      995.571        0.024
+82: Performance:     1050.131        0.023
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
@@ -305760,6 +306080,19 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
@@ -305784,29 +306117,18 @@
 82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 82: starting mdrun 'Argon'
 82: 16 steps,      0.0 ps.
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 7 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      188.2
+82:        Time:        0.003        0.001      186.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:      839.032        0.029
+82: Performance:     1037.836        0.023
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 82: 
@@ -305820,6 +306142,9 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
@@ -305831,8 +306156,6 @@
 82: 
 82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -305849,20 +306172,15 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 10 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      185.9
+82:        Time:        0.003        0.001      186.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:      958.027        0.025
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
+82: Performance:     1059.978        0.023
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -305873,6 +306191,8 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -305885,6 +306205,19 @@
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
 82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -305915,11 +306248,15 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      188.1
+82:        Time:        0.003        0.001      186.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:      793.073        0.030
+82: Performance:     1057.613        0.023
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (195 ms)
+82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -305930,12 +306267,17 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: 
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
+82:   for current Trotter decomposition methods with vv, nsttcouple and
+82:   nstpcouple must be equal.  Both have been reset to
+82:   min(nsttcouple,nstpcouple) = 2
+82: 
+82: Number of degrees of freedom in T-Coupling group System is 33.00
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -305945,18 +306287,6 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (38 ms)
-82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
-82:   for current Trotter decomposition methods with vv, nsttcouple and
-82:   nstpcouple must be equal.  Both have been reset to
-82:   min(nsttcouple,nstpcouple) = 2
-82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -305975,13 +306305,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 13 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      189.2
+82:        Time:        0.004        0.002      189.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:      619.062        0.039
+82: Performance:      763.963        0.031
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -305992,6 +306322,9 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 82:   for current Trotter decomposition methods with vv, nsttcouple and
@@ -306000,8 +306333,6 @@
 82: 
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
-82: There were 3 NOTEs
-82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -306011,19 +306342,8 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: This run will generate roughly 0 Mb of data
+82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -306040,13 +306360,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      188.3
+82:        Time:        0.003        0.002      187.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:      782.049        0.031
+82: Performance:      814.032        0.029
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
@@ -306061,6 +306381,9 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (4)
 82: 
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 82:   for current Trotter decomposition methods with vv, nsttcouple and
@@ -306069,6 +306392,16 @@
 82: 
 82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 82:   COM removal frequency is set to (5).
 82:   Other settings require a global communication frequency of 2.
@@ -306084,19 +306417,6 @@
 82: Using 2 MPI processes
 82: Using 1 OpenMP thread per MPI process
 82: 
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE: The number of threads is not equal to the number of (logical) cpus
 82:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -306106,18 +306426,18 @@
 82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
-82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+82: NOTE: 63 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      188.1
+82:        Time:        1.500        0.768      195.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:      841.956        0.029
+82: Performance:        1.913       12.545
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -306146,19 +306466,6 @@
 82: 
 82: 
 82: There were 4 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
-82: 
-82: Using 2 MPI processes
-82: Using 1 OpenMP thread per MPI process
-82: 
-82: 
-82: NOTE: The number of threads is not equal to the number of (logical) cpus
-82:       and the -pin option is set to auto: will not pin threads to cpus.
-82:       This can lead to significant performance degradation.
-82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-82: starting mdrun 'Argon'
-82: 16 steps,      0.0 ps.
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -306172,16 +306479,28 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
-82: Writing final coordinates.
+82: Using 2 MPI processes
+82: Using 1 OpenMP thread per MPI process
 82: 
-82: NOTE: 7 % of the run time was spent communicating energies,
-82:       you might want to increase some nst* mdp options
+82: 
+82: NOTE: The number of threads is not equal to the number of (logical) cpus
+82:       and the -pin option is set to auto: will not pin threads to cpus.
+82:       This can lead to significant performance degradation.
+82:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+82: starting mdrun 'Argon'
+82: 16 steps,      0.0 ps.
+82: 
+82: Writing final coordinates.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      188.9
+82:        Time:        0.047        0.024      199.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:      684.967        0.035
+82: Performance:       61.914        0.388
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 82: 
@@ -306202,8 +306521,6 @@
 82:   min(nsttcouple,nstpcouple) = 2
 82: 
 82: Number of degrees of freedom in T-Coupling group System is 33.00
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -306214,6 +306531,19 @@
 82: 
 82: 
 82: There were 4 NOTEs
+82: Generated 1 of the 1 non-bonded parameter combinations
+82: 
+82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 82: 
@@ -306230,27 +306560,15 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      188.0
+82:        Time:        0.003        0.002      187.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:      808.477        0.030
+82: Performance:      871.309        0.028
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
-82: Generated 1 of the 1 non-bonded parameter combinations
-82: 
-82: Excluding 1 bonded neighbours molecule type 'Argon'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: This run will generate roughly 0 Mb of data
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 82: 
@@ -306264,7 +306582,6 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 82:   for current Trotter decomposition methods with vv, nsttcouple and
@@ -306311,18 +306628,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      185.3
+82:        Time:        0.003        0.002      187.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:      806.308        0.030
+82: Performance:      865.677        0.028
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (41 ms)
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (1974 ms)
 82: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
@@ -306334,10 +306651,10 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -306366,13 +306683,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
+82: NOTE: 66 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      187.4
+82:        Time:        0.514        0.271      189.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:      835.052        0.029
+82: Performance:        5.424        4.425
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -306383,10 +306700,10 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (1)
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -306415,15 +306732,17 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      186.0
+82:        Time:        0.003        0.002      185.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:      879.959        0.027
+82: Performance:      954.095        0.025
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -306434,12 +306753,10 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (4)
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Number of degrees of freedom in T-Coupling group System is 33.00
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -306468,13 +306785,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 11 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      187.3
+82:        Time:        0.003        0.001      187.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:      891.677        0.027
+82: Performance:     1037.137        0.023
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
@@ -306490,10 +306807,10 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -306522,13 +306839,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      186.5
+82:        Time:        0.003        0.002      186.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:      961.016        0.025
+82: Performance:      933.565        0.026
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
@@ -306544,10 +306861,10 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -306575,14 +306892,16 @@
 82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: NOTE: 42 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      188.6
+82:        Time:        0.114        0.077      148.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:      776.187        0.031
+82: Performance:       19.126        1.255
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 82: 
@@ -306596,11 +306915,10 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 82: Generated 1 of the 1 non-bonded parameter combinations
 82: 
 82: Excluding 1 bonded neighbours molecule type 'Argon'
+82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 82: 
@@ -306611,7 +306929,6 @@
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
-82: Number of degrees of freedom in T-Coupling group System is 33.00
 82: 
 82: There were 2 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -306630,24 +306947,24 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 7 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      187.1
+82:        Time:        0.003        0.002      183.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:      770.026        0.031
+82: Performance:      959.669        0.025
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
-82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (41 ms)
-82: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1044 ms total)
+82: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (686 ms)
+82: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (8715 ms total)
 82: 
 82: [----------] Global test environment tear-down
-82: [==========] 25 tests from 1 test suite ran. (1085 ms total)
+82: [==========] 25 tests from 1 test suite ran. (8739 ms total)
 82: [  PASSED  ] 25 tests.
-82/91 Test #82: MdrunCoordinationCouplingTests2Ranks .........   Passed    1.33 sec
+82/91 Test #82: MdrunCoordinationCouplingTests2Ranks .........   Passed    9.28 sec
 test 83
       Start 83: MdrunCoordinationConstraintsTests1Rank
 
@@ -306681,14 +306998,6 @@
 83:   determining the Verlet buffer size
 83: 
 83: 
-83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
-83: There were 4 NOTEs
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -306698,6 +307007,14 @@
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
 83: This run will generate roughly 0 Mb of data
+83: 
+83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
+83: There were 4 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Can not increase nstlist because an NVE ensemble is used
 83: Using 1 MPI process
@@ -306711,9 +307028,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       93.8
+83:        Time:        0.001        0.001       96.2
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1760.673        0.014
+83: Performance:     1704.647        0.014
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -306767,9 +307084,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.1
+83:        Time:        0.009        0.009       99.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2233.718        0.011
+83: Performance:      164.077        0.146
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -306801,16 +307118,6 @@
 83: 
 83: 
 83: 
-83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
-83: 
-83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
-83: 
-83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm
-83: 
-83: Note that mdrun will redetermine rlist based on the actual pair-list setup
-83: 
-83: This run will generate roughly 0 Mb of data
-83: 
 83: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 83:   COM removal frequency is set to (5).
 83:   Other settings require a global communication frequency of 4.
@@ -306820,6 +307127,16 @@
 83: 
 83: 
 83: There were 5 NOTEs
+83: 
+83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
+83: 
+83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
+83: 
+83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm
+83: 
+83: Note that mdrun will redetermine rlist based on the actual pair-list setup
+83: 
+83: This run will generate roughly 0 Mb of data
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Can not increase nstlist because an NVE ensemble is used
 83: Using 1 MPI process
@@ -306833,9 +307150,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.2
+83:        Time:        0.001        0.001       94.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2298.729        0.010
+83: Performance:     2467.198        0.010
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -306862,22 +307179,12 @@
 83:   determining the Verlet buffer size
 83: 
 83: 
-83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
-83: 
-83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
-83: 
-83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm
-83: 
-83: Note that mdrun will redetermine rlist based on the actual pair-list setup
-83: 
 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 83:   You are using a plain Coulomb cut-off, which might produce artifacts.
 83:   You might want to consider using PME electrostatics.
 83: 
 83: 
 83: 
-83: This run will generate roughly 0 Mb of data
-83: 
 83: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 83:   COM removal frequency is set to (5).
 83:   Other settings require a global communication frequency of 100.
@@ -306887,6 +307194,16 @@
 83: 
 83: 
 83: There were 5 NOTEs
+83: 
+83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
+83: 
+83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
+83: 
+83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm
+83: 
+83: Note that mdrun will redetermine rlist based on the actual pair-list setup
+83: 
+83: This run will generate roughly 0 Mb of data
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Can not increase nstlist because an NVE ensemble is used
 83: Using 1 MPI process
@@ -306900,9 +307217,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       93.8
+83:        Time:        0.013        0.013       99.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2275.801        0.011
+83: Performance:      114.288        0.210
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 83: 
@@ -306937,14 +307254,14 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: This run will generate roughly 0 Mb of data
+83: 
 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 83:   You are using a plain Coulomb cut-off, which might produce artifacts.
 83:   You might want to consider using PME electrostatics.
 83: 
 83: 
 83: 
-83: This run will generate roughly 0 Mb of data
-83: 
 83: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 83:   COM removal frequency is set to (5).
 83:   Other settings require a global communication frequency of 100.
@@ -306967,9 +307284,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.2
+83:        Time:        0.001        0.001       94.7
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1834.602        0.013
+83: Performance:     2318.628        0.010
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 83: 
@@ -307004,14 +307321,14 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: This run will generate roughly 0 Mb of data
+83: 
 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 83:   You are using a plain Coulomb cut-off, which might produce artifacts.
 83:   You might want to consider using PME electrostatics.
 83: 
 83: 
 83: 
-83: This run will generate roughly 0 Mb of data
-83: 
 83: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 83:   COM removal frequency is set to (5).
 83:   Other settings require a global communication frequency of 100.
@@ -307034,13 +307351,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.7
+83:        Time:        0.001        0.001       94.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2064.542        0.012
+83: Performance:     2338.874        0.010
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (896 ms)
-83: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -307051,6 +307366,8 @@
 83: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 83:   Setting nstcalcenergy (100) equal to nstenergy (1)
 83: 
+83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3081 ms)
+83: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 83: Generated 330891 of the 330891 non-bonded parameter combinations
 83: Generating 1-4 interactions: fudge = 0.5
 83: 
@@ -307072,14 +307389,14 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: This run will generate roughly 0 Mb of data
+83: 
 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 83:   You are using a plain Coulomb cut-off, which might produce artifacts.
 83:   You might want to consider using PME electrostatics.
 83: 
 83: 
 83: 
-83: This run will generate roughly 0 Mb of data
-83: 
 83: There were 4 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Can not increase nstlist because an NVE ensemble is used
@@ -307094,9 +307411,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.3
+83:        Time:        0.001        0.001       95.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1700.882        0.014
+83: Performance:     1731.477        0.014
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -307120,14 +307437,6 @@
 83:   determining the Verlet buffer size
 83: 
 83: 
-83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
-83: There were 4 NOTEs
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -307136,7 +307445,15 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
+83: 
+83: There were 4 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Can not increase nstlist because an NVE ensemble is used
 83: Using 1 MPI process
@@ -307150,9 +307467,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.0
+83:        Time:        0.001        0.001       94.2
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1893.237        0.013
+83: Performance:     1892.656        0.013
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -307178,14 +307495,6 @@
 83:   determining the Verlet buffer size
 83: 
 83: 
-83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
-83: There were 4 NOTEs
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -307194,7 +307503,15 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
+83: 
+83: There were 4 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Can not increase nstlist because an NVE ensemble is used
 83: Using 1 MPI process
@@ -307208,9 +307525,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.2
+83:        Time:        0.001        0.001       93.7
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2181.513        0.011
+83: Performance:     2274.961        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -307267,9 +307584,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.2
+83:        Time:        0.001        0.001       93.5
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2030.519        0.012
+83: Performance:     2183.059        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 83: 
@@ -307326,9 +307643,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       93.9
+83:        Time:        0.001        0.001       93.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2122.147        0.011
+83: Performance:     2178.428        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 83: 
@@ -307385,12 +307702,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       93.7
+83:        Time:        0.001        0.001       93.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2128.747        0.011
+83: Performance:     2136.128        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1004 ms)
+83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2066 ms)
 83: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -307421,6 +307738,8 @@
 83: 
 83: 
 83: 
+83: There were 4 NOTEs
+83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -307430,8 +307749,6 @@
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
 83: This run will generate roughly 0 Mb of data
-83: 
-83: There were 4 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Can not increase nstlist because an NVE ensemble is used
 83: Using 1 MPI process
@@ -307445,9 +307762,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.0
+83:        Time:        0.001        0.001       95.5
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1694.799        0.014
+83: Performance:     1611.455        0.015
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -307477,6 +307794,8 @@
 83: 
 83: 
 83: 
+83: There were 4 NOTEs
+83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -307486,8 +307805,6 @@
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
 83: This run will generate roughly 0 Mb of data
-83: 
-83: There were 4 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Can not increase nstlist because an NVE ensemble is used
 83: Using 1 MPI process
@@ -307501,9 +307818,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.6
+83:        Time:        0.001        0.001       94.9
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2012.608        0.012
+83: Performance:     2005.402        0.012
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -307529,12 +307846,6 @@
 83:   determining the Verlet buffer size
 83: 
 83: 
-83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -307543,6 +307854,12 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
 83: 
 83: There were 4 NOTEs
@@ -307559,9 +307876,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       93.8
+83:        Time:        0.001        0.001       93.7
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2145.054        0.011
+83: Performance:     2298.729        0.010
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -307596,14 +307913,14 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: This run will generate roughly 0 Mb of data
+83: 
 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 83:   You are using a plain Coulomb cut-off, which might produce artifacts.
 83:   You might want to consider using PME electrostatics.
 83: 
 83: 
 83: 
-83: This run will generate roughly 0 Mb of data
-83: 
 83: There were 4 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Can not increase nstlist because an NVE ensemble is used
@@ -307618,9 +307935,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       93.7
+83:        Time:        0.001        0.001       94.2
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2130.219        0.011
+83: Performance:     2156.316        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 83: 
@@ -307677,9 +307994,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       93.5
+83:        Time:        0.001        0.001       94.5
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2029.850        0.012
+83: Performance:     2006.708        0.012
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 83: 
@@ -307736,12 +308053,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.2
+83:        Time:        0.001        0.001       93.7
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2022.519        0.012
+83: Performance:     2128.747        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (884 ms)
+83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1779 ms)
 83: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -307792,9 +308109,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.002        0.002       97.1
+83:        Time:        0.001        0.001       95.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:      908.508        0.026
+83: Performance:     1781.548        0.013
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -307844,9 +308161,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.002        0.002       96.7
+83:        Time:        0.001        0.001       95.1
 83:                  (ns/day)    (hour/ns)
-83: Performance:      901.594        0.027
+83: Performance:     2015.242        0.012
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -307908,7 +308225,7 @@
 83:                Core t (s)   Wall t (s)        (%)
 83:        Time:        0.001        0.001       94.3
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2193.944        0.011
+83: Performance:     2448.567        0.010
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -307969,9 +308286,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.002        0.002       97.0
+83:        Time:        0.001        0.001       93.2
 83:                  (ns/day)    (hour/ns)
-83: Performance:      946.182        0.025
+83: Performance:     2259.939        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 83: 
@@ -307993,6 +308310,12 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -308001,12 +308324,6 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
 83: This run will generate roughly 0 Mb of data
 83: 
 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -308032,9 +308349,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.1
+83:        Time:        0.001        0.001       94.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2166.172        0.011
+83: Performance:     2202.572        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 83: 
@@ -308095,12 +308412,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       93.8
+83:        Time:        0.001        0.001       94.1
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2129.483        0.011
+83: Performance:     2241.846        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (895 ms)
+83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2413 ms)
 83: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -308151,9 +308468,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.9
+83:        Time:        0.001        0.001       95.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1709.851        0.014
+83: Performance:     1710.326        0.014
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -308180,14 +308497,14 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: This run will generate roughly 0 Mb of data
+83: 
 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 83:   You are using a plain Coulomb cut-off, which might produce artifacts.
 83:   You might want to consider using PME electrostatics.
 83: 
 83: 
 83: 
-83: This run will generate roughly 0 Mb of data
-83: 
 83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
@@ -308203,9 +308520,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.1
+83:        Time:        0.001        0.001       94.9
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1886.859        0.013
+83: Performance:     1875.371        0.013
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -308234,14 +308551,14 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: This run will generate roughly 0 Mb of data
+83: 
 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 83:   You are using a plain Coulomb cut-off, which might produce artifacts.
 83:   You might want to consider using PME electrostatics.
 83: 
 83: 
 83: 
-83: This run will generate roughly 0 Mb of data
-83: 
 83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
@@ -308257,9 +308574,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       96.3
+83:        Time:        0.001        0.001       94.0
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1041.873        0.023
+83: Performance:     2093.304        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -308312,9 +308629,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       93.3
+83:        Time:        0.001        0.001       93.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2095.440        0.011
+83: Performance:     2105.466        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 83: 
@@ -308336,14 +308653,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
-83: There were 3 NOTEs
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -308352,7 +308661,15 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
+83: 
+83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 83: 
@@ -308367,9 +308684,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.7
+83:        Time:        0.001        0.001       94.3
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2007.362        0.012
+83: Performance:     2160.096        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 83: 
@@ -308391,14 +308708,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
-83: There were 3 NOTEs
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -308407,7 +308716,15 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
+83: 
+83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 83: 
@@ -308422,11 +308739,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.5
+83:        Time:        0.001        0.001       93.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2011.951        0.012
+83: Performance:     2140.582        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
+83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2211 ms)
+83: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -308437,8 +308756,6 @@
 83: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 83:   Setting nstcalcenergy (100) equal to nstenergy (1)
 83: 
-83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (887 ms)
-83: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 83: Generated 330891 of the 330891 non-bonded parameter combinations
 83: Generating 1-4 interactions: fudge = 0.5
 83: 
@@ -308447,14 +308764,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
-83: There were 3 NOTEs
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -308463,7 +308772,15 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
+83: 
+83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 83: 
@@ -308478,9 +308795,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.6
+83:        Time:        0.009        0.009       99.4
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1663.227        0.014
+83: Performance:      161.213        0.149
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -308499,14 +308816,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
-83: There were 3 NOTEs
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -308515,7 +308824,15 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
+83: 
+83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 83: 
@@ -308530,9 +308847,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.6
+83:        Time:        0.001        0.001       94.9
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2023.848        0.012
+83: Performance:     2016.561        0.012
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -308561,14 +308878,14 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: This run will generate roughly 0 Mb of data
+83: 
 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 83:   You are using a plain Coulomb cut-off, which might produce artifacts.
 83:   You might want to consider using PME electrostatics.
 83: 
 83: 
 83: 
-83: This run will generate roughly 0 Mb of data
-83: 
 83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
@@ -308584,9 +308901,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.2
+83:        Time:        0.001        0.001       91.0
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2274.121        0.011
+83: Performance:     2251.679        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -308616,14 +308933,14 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: This run will generate roughly 0 Mb of data
+83: 
 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 83:   You are using a plain Coulomb cut-off, which might produce artifacts.
 83:   You might want to consider using PME electrostatics.
 83: 
 83: 
 83: 
-83: This run will generate roughly 0 Mb of data
-83: 
 83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
@@ -308638,13 +308955,10 @@
 83: 
 83: Writing final coordinates.
 83: 
-83: NOTE: 52 % of the run time was spent in pair search,
-83:       you might want to increase nstlist (this has no effect on accuracy)
-83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.002        0.002       97.1
+83:        Time:        0.001        0.001       94.2
 83:                  (ns/day)    (hour/ns)
-83: Performance:      925.292        0.026
+83: Performance:     2174.583        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 83: 
@@ -308666,14 +308980,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
-83: There were 3 NOTEs
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -308682,7 +308988,15 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
+83: 
+83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 83: 
@@ -308697,9 +309011,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.0
+83:        Time:        0.001        0.001       93.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2006.055        0.012
+83: Performance:     1934.860        0.012
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 83: 
@@ -308721,14 +309035,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
-83: There were 3 NOTEs
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -308737,7 +309043,15 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
+83: 
+83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 83: 
@@ -308752,11 +309066,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.0
+83:        Time:        0.001        0.001       94.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2136.869        0.011
+83: Performance:     2081.282        0.012
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
+83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2414 ms)
+83: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -308767,8 +309083,6 @@
 83: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 83:   Setting nstcalcenergy (100) equal to nstenergy (1)
 83: 
-83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (881 ms)
-83: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 83: Generated 330891 of the 330891 non-bonded parameter combinations
 83: Generating 1-4 interactions: fudge = 0.5
 83: 
@@ -308777,14 +309091,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
-83: There were 3 NOTEs
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -308793,7 +309099,15 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
+83: 
+83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 83: 
@@ -308808,9 +309122,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       96.1
+83:        Time:        0.001        0.001       96.2
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1742.249        0.014
+83: Performance:     1707.009        0.014
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -308829,14 +309143,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
-83: There were 3 NOTEs
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -308845,7 +309151,15 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
+83: 
+83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 83: 
@@ -308860,9 +309174,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.5
+83:        Time:        0.001        0.001       96.1
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1982.811        0.012
+83: Performance:     1944.632        0.012
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -308883,12 +309197,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -308897,6 +309205,12 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
 83: 
 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -308922,9 +309236,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.6
+83:        Time:        0.001        0.001       95.2
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1867.979        0.013
+83: Performance:     2268.260        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -308946,12 +309260,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -308960,6 +309268,12 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
 83: 
 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -308985,9 +309299,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.3
+83:        Time:        0.001        0.001       95.1
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2117.770        0.011
+83: Performance:     2071.484        0.012
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 83: 
@@ -309009,12 +309323,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -309023,6 +309331,12 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
 83: 
 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -309048,9 +309362,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.7
+83:        Time:        0.009        0.009       99.5
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1869.112        0.013
+83: Performance:      165.243        0.145
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 83: 
@@ -309072,12 +309386,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -309086,6 +309394,12 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
 83: 
 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -309111,12 +309425,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.4
+83:        Time:        0.001        0.001       95.1
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2171.517        0.011
+83: Performance:     2146.548        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (859 ms)
+83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2243 ms)
 83: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -309136,14 +309450,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
-83: There were 3 NOTEs
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -309153,6 +309459,14 @@
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
 83: This run will generate roughly 0 Mb of data
+83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
+83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 83: 
@@ -309167,9 +309481,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.9
+83:        Time:        0.001        0.009        9.5
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1665.025        0.014
+83: Performance:      163.515        0.147
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -309188,14 +309502,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
-83: There were 3 NOTEs
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -309205,6 +309511,14 @@
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
 83: This run will generate roughly 0 Mb of data
+83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
+83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 83: 
@@ -309219,9 +309533,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.6
+83:        Time:        0.001        0.001       95.1
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1948.322        0.012
+83: Performance:     1858.960        0.013
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -309248,6 +309562,8 @@
 83: 
 83: 
 83: 
+83: There were 3 NOTEs
+83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -309257,8 +309573,6 @@
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
 83: This run will generate roughly 0 Mb of data
-83: 
-83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 83: 
@@ -309273,9 +309587,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       94.9
+83:        Time:        0.001        0.001       95.3
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2167.697        0.011
+83: Performance:     2175.351        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -309295,6 +309609,7 @@
 83: Generated 330891 of the 330891 1-4 parameter combinations
 83: 
 83: Excluding 2 bonded neighbours molecule type 'SOL'
+83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
@@ -309304,15 +309619,14 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
-83: This run will generate roughly 0 Mb of data
-83: Number of degrees of freedom in T-Coupling group System is 27.00
-83: 
 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 83:   You are using a plain Coulomb cut-off, which might produce artifacts.
 83:   You might want to consider using PME electrostatics.
 83: 
 83: 
 83: 
+83: This run will generate roughly 0 Mb of data
+83: 
 83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
@@ -309328,9 +309642,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.9
+83:        Time:        0.009        0.009       99.5
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1751.662        0.014
+83: Performance:      164.744        0.146
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 83: 
@@ -309352,14 +309666,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
-83: There were 3 NOTEs
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -309368,7 +309674,15 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
+83: 
+83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 83: 
@@ -309383,9 +309697,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.3
+83:        Time:        0.001        0.001       95.4
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2054.901        0.012
+83: Performance:     2031.188        0.012
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 83: 
@@ -309407,12 +309721,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -309421,6 +309729,12 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
 83: 
 83: There were 3 NOTEs
@@ -309438,11 +309752,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.4
+83:        Time:        0.001        0.001       95.2
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2047.389        0.012
+83: Performance:     1910.262        0.013
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
+83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2200 ms)
+83: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -309453,8 +309769,6 @@
 83: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 83:   Setting nstcalcenergy (100) equal to nstenergy (1)
 83: 
-83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (842 ms)
-83: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 83: Generated 330891 of the 330891 non-bonded parameter combinations
 83: Generating 1-4 interactions: fudge = 0.5
 83: 
@@ -309494,9 +309808,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       96.0
+83:        Time:        0.001        0.001       96.3
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1702.292        0.014
+83: Performance:     1653.851        0.015
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -309546,9 +309860,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.6
+83:        Time:        0.001        0.001       95.3
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1939.734        0.012
+83: Performance:     1846.701        0.013
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -309600,9 +309914,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.6
+83:        Time:        0.001        0.001       94.9
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2068.702        0.012
+83: Performance:     2132.431        0.011
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -309655,9 +309969,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.5
+83:        Time:        0.001        0.001       95.3
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1647.658        0.015
+83: Performance:     2030.519        0.012
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 83: 
@@ -309710,9 +310024,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.5
+83:        Time:        0.001        0.001       95.3
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1974.549        0.012
+83: Performance:     1992.430        0.012
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 83: 
@@ -309765,12 +310079,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.0
+83:        Time:        0.001        0.001       95.4
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2033.199        0.012
+83: Performance:     1937.903        0.012
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (846 ms)
+83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1674 ms)
 83: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -309825,9 +310139,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       97.3
+83:        Time:        0.002        0.002       97.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1336.065        0.018
+83: Performance:      917.984        0.026
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -309859,14 +310173,14 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: This run will generate roughly 0 Mb of data
+83: 
 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 83:   You are using a plain Coulomb cut-off, which might produce artifacts.
 83:   You might want to consider using PME electrostatics.
 83: 
 83: 
 83: 
-83: This run will generate roughly 0 Mb of data
-83: 
 83: There were 4 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Can not increase nstlist because an NVE ensemble is used
@@ -309881,9 +310195,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       97.0
+83:        Time:        0.001        0.001       96.5
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1561.621        0.015
+83: Performance:     1497.471        0.016
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -309947,9 +310261,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       97.4
+83:        Time:        0.001        0.001       96.4
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1431.365        0.017
+83: Performance:     1623.345        0.015
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -310014,9 +310328,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       96.8
+83:        Time:        0.001        0.001       97.0
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1615.258        0.015
+83: Performance:     1578.830        0.015
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 83: 
@@ -310051,14 +310365,14 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: This run will generate roughly 0 Mb of data
+83: 
 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 83:   You are using a plain Coulomb cut-off, which might produce artifacts.
 83:   You might want to consider using PME electrostatics.
 83: 
 83: 
 83: 
-83: This run will generate roughly 0 Mb of data
-83: 
 83: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 83:   COM removal frequency is set to (5).
 83:   Other settings require a global communication frequency of 100.
@@ -310081,9 +310395,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       96.6
+83:        Time:        0.001        0.001       97.1
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1537.458        0.016
+83: Performance:     1524.522        0.016
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 83: 
@@ -310118,14 +310432,14 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: This run will generate roughly 0 Mb of data
+83: 
 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 83:   You are using a plain Coulomb cut-off, which might produce artifacts.
 83:   You might want to consider using PME electrostatics.
 83: 
 83: 
 83: 
-83: This run will generate roughly 0 Mb of data
-83: 
 83: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 83:   COM removal frequency is set to (5).
 83:   Other settings require a global communication frequency of 100.
@@ -310148,12 +310462,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       96.9
+83:        Time:        0.001        0.001       96.7
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1343.934        0.018
+83: Performance:     1569.978        0.015
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (846 ms)
+83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2466 ms)
 83: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -310192,9 +310506,9 @@
 83: 
 83: 
 83: 
-83: This run will generate roughly 0 Mb of data
-83: 
 83: There were 4 NOTEs
+83: 
+83: This run will generate roughly 0 Mb of data
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Can not increase nstlist because an NVE ensemble is used
 83: Using 1 MPI process
@@ -310208,9 +310522,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       97.5
+83:        Time:        0.001        0.001       97.3
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1288.827        0.019
+83: Performance:     1237.315        0.019
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -310264,9 +310578,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       96.4
+83:        Time:        0.001        0.001       96.9
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1444.792        0.017
+83: Performance:     1395.694        0.017
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -310322,9 +310636,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       97.0
+83:        Time:        0.009        0.009       99.4
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1637.585        0.015
+83: Performance:      161.780        0.148
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -310351,12 +310665,6 @@
 83:   determining the Verlet buffer size
 83: 
 83: 
-83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -310365,6 +310673,12 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
 83: 
 83: There were 4 NOTEs
@@ -310381,9 +310695,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       96.3
+83:        Time:        0.009        0.009       99.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1418.838        0.017
+83: Performance:      158.159        0.152
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 83: 
@@ -310410,12 +310724,6 @@
 83:   determining the Verlet buffer size
 83: 
 83: 
-83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -310424,6 +310732,12 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
 83: 
 83: There were 4 NOTEs
@@ -310440,9 +310754,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       97.2
+83:        Time:        0.005        0.005       99.2
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1276.807        0.019
+83: Performance:      279.531        0.086
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 83: 
@@ -310469,12 +310783,6 @@
 83:   determining the Verlet buffer size
 83: 
 83: 
-83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -310485,6 +310793,12 @@
 83: 
 83: This run will generate roughly 0 Mb of data
 83: 
+83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: There were 4 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Can not increase nstlist because an NVE ensemble is used
@@ -310499,12 +310813,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       97.2
+83:        Time:        0.001        0.001       96.7
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1438.047        0.017
+83: Performance:     1363.567        0.018
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (858 ms)
+83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2436 ms)
 83: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -310555,9 +310869,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.8
+83:        Time:        0.001        0.001       95.9
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1304.105        0.018
+83: Performance:     1250.628        0.019
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -310576,6 +310890,14 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
+83: There were 3 NOTEs
+83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -310584,15 +310906,7 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
 83: This run will generate roughly 0 Mb of data
-83: 
-83: There were 3 NOTEs
 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 83: 
@@ -310607,9 +310921,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.6
+83:        Time:        0.009        0.009       99.4
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1459.856        0.016
+83: Performance:      159.448        0.151
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -310669,9 +310983,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.0
+83:        Time:        0.001        0.001       95.2
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1592.296        0.015
+83: Performance:     1619.504        0.015
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -310732,9 +311046,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       96.2
+83:        Time:        0.001        0.001       95.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1462.629        0.016
+83: Performance:     1517.388        0.016
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 83: 
@@ -310764,14 +311078,14 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: This run will generate roughly 0 Mb of data
+83: 
 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 83:   You are using a plain Coulomb cut-off, which might produce artifacts.
 83:   You might want to consider using PME electrostatics.
 83: 
 83: 
 83: 
-83: This run will generate roughly 0 Mb of data
-83: 
 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 83:   COM removal frequency is set to (5).
 83:   Other settings require a global communication frequency of 2.
@@ -310795,9 +311109,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.4
+83:        Time:        0.001        0.001       95.9
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1493.477        0.016
+83: Performance:     1489.505        0.016
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 83: 
@@ -310858,12 +311172,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.5
+83:        Time:        0.001        0.005       17.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1514.031        0.016
+83: Performance:      293.431        0.082
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (878 ms)
+83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2584 ms)
 83: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -310914,9 +311228,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       96.3
+83:        Time:        0.005        0.005       98.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1277.601        0.019
+83: Performance:      274.769        0.087
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 83:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -310966,9 +311280,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.3
+83:        Time:        0.009        0.009       99.4
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1383.781        0.017
+83: Performance:      158.390        0.152
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -311020,9 +311334,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.9
+83:        Time:        0.013        0.013       99.4
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1534.777        0.016
+83: Performance:      111.664        0.215
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -311044,12 +311358,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -311058,6 +311366,12 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
 83: 
 83: There were 3 NOTEs
@@ -311075,9 +311389,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.9
+83:        Time:        0.013        0.013       99.5
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1272.587        0.019
+83: Performance:      111.692        0.215
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 83: 
@@ -311099,12 +311413,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -311113,6 +311421,12 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
 83: 
 83: There were 3 NOTEs
@@ -311130,9 +311444,9 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.4
+83:        Time:        0.009        0.009       99.1
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1384.092        0.017
+83: Performance:      162.258        0.148
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 83: 
@@ -311154,12 +311468,6 @@
 83: Excluding 2 bonded neighbours molecule type 'SOL'
 83: Number of degrees of freedom in T-Coupling group System is 27.00
 83: 
-83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-83:   You are using a plain Coulomb cut-off, which might produce artifacts.
-83:   You might want to consider using PME electrostatics.
-83: 
-83: 
-83: 
 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 83: 
 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -311168,6 +311476,12 @@
 83: 
 83: Note that mdrun will redetermine rlist based on the actual pair-list setup
 83: 
+83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+83:   You are using a plain Coulomb cut-off, which might produce artifacts.
+83:   You might want to consider using PME electrostatics.
+83: 
+83: 
+83: 
 83: This run will generate roughly 0 Mb of data
 83: 
 83: There were 3 NOTEs
@@ -311185,18 +311499,18 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.001        0.001       95.1
+83:        Time:        0.001        0.001       95.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1461.241        0.016
+83: Performance:     1398.546        0.017
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (866 ms)
-83: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (11453 ms total)
+83: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2666 ms)
+83: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (30290 ms total)
 83: 
 83: [----------] Global test environment tear-down
-83: [==========] 13 tests from 1 test suite ran. (11457 ms total)
+83: [==========] 13 tests from 1 test suite ran. (30302 ms total)
 83: [  PASSED  ] 13 tests.
-83/91 Test #83: MdrunCoordinationConstraintsTests1Rank .......   Passed   11.67 sec
+83/91 Test #83: MdrunCoordinationConstraintsTests1Rank .......   Passed   30.82 sec
 test 84
       Start 84: MdrunCoordinationConstraintsTests2Ranks
 
@@ -311230,6 +311544,14 @@
 84:   determining the Verlet buffer size
 84: 
 84: 
+84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
+84: There were 4 NOTEs
+84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -311239,14 +311561,6 @@
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
 84: This run will generate roughly 0 Mb of data
-84: 
-84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
-84: There were 4 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 2 MPI processes
@@ -311266,18 +311580,21 @@
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
 84:  Average load imbalance: 0.5%.
-84:  The balanceable part of the MD step is 2%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.0%.
+84:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 84: 
 84: 
-84: NOTE: 91 % of the run time was spent in domain decomposition,
-84:       0 % of the run time was spent in pair search,
+84: NOTE: 10 % of the run time was spent in domain decomposition,
+84:       3 % of the run time was spent in pair search,
 84:       you might want to increase nstlist (this has no effect on accuracy)
 84: 
+84: NOTE: 26 % of the run time was spent communicating energies,
+84:       you might want to increase some nst* mdp options
+84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.025        0.012      199.2
+84:        Time:        0.002        0.001      191.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:      118.225        0.203
+84: Performance:     1181.209        0.020
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -311301,12 +311618,6 @@
 84:   determining the Verlet buffer size
 84: 
 84: 
-84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -311317,6 +311628,12 @@
 84: 
 84: This run will generate roughly 0 Mb of data
 84: 
+84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
 84: There were 4 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Can not increase nstlist because an NVE ensemble is used
@@ -311336,18 +311653,18 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 0.6%.
+84:  Average load imbalance: 1.4%.
 84:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+84:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 84: 
 84: 
-84: NOTE: 29 % of the run time was spent communicating energies,
+84: NOTE: 28 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      190.3
+84:        Time:        0.002        0.001      191.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1548.277        0.016
+84: Performance:     1474.532        0.016
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
@@ -311368,6 +311685,12 @@
 84: Generated 330891 of the 330891 1-4 parameter combinations
 84: 
 84: Excluding 2 bonded neighbours molecule type 'SOL'
+84: Number of degrees of freedom in T-Coupling group System is 27.00
+84: 
+84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+84:   NVE simulation: will use the initial temperature of 398.997 K for
+84:   determining the Verlet buffer size
+84: 
 84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 84: 
@@ -311377,20 +311700,14 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
-84: This run will generate roughly 0 Mb of data
-84: Number of degrees of freedom in T-Coupling group System is 27.00
-84: 
-84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-84:   NVE simulation: will use the initial temperature of 398.997 K for
-84:   determining the Verlet buffer size
-84: 
-84: 
 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 84:   You are using a plain Coulomb cut-off, which might produce artifacts.
 84:   You might want to consider using PME electrostatics.
 84: 
 84: 
 84: 
+84: This run will generate roughly 0 Mb of data
+84: 
 84: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 84:   COM removal frequency is set to (5).
 84:   Other settings require a global communication frequency of 4.
@@ -311418,18 +311735,18 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 1.6%.
+84:  Average load imbalance: 1.3%.
 84:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+84:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 84: 
 84: 
-84: NOTE: 29 % of the run time was spent communicating energies,
+84: NOTE: 27 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      188.7
+84:        Time:        0.002        0.001      188.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1810.076        0.013
+84: Performance:     1764.960        0.014
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
@@ -311458,6 +311775,16 @@
 84:   determining the Verlet buffer size
 84: 
 84: 
+84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
+84: 
+84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
+84: 
+84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm
+84: 
+84: Note that mdrun will redetermine rlist based on the actual pair-list setup
+84: 
+84: This run will generate roughly 0 Mb of data
+84: 
 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 84:   You are using a plain Coulomb cut-off, which might produce artifacts.
 84:   You might want to consider using PME electrostatics.
@@ -311473,16 +311800,6 @@
 84: 
 84: 
 84: There were 5 NOTEs
-84: 
-84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
-84: 
-84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
-84: 
-84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm
-84: 
-84: Note that mdrun will redetermine rlist based on the actual pair-list setup
-84: 
-84: This run will generate roughly 0 Mb of data
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 2 MPI processes
@@ -311501,18 +311818,18 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 1.7%.
-84:  The balanceable part of the MD step is 36%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+84:  Average load imbalance: 1.6%.
+84:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 84: 
 84: 
-84: NOTE: 30 % of the run time was spent communicating energies,
+84: NOTE: 28 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      188.9
+84:        Time:        0.002        0.001      189.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1654.517        0.015
+84: Performance:     1699.005        0.014
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
@@ -311541,12 +311858,6 @@
 84:   determining the Verlet buffer size
 84: 
 84: 
-84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -311555,6 +311866,12 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
 84: This run will generate roughly 0 Mb of data
 84: 
 84: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -311584,18 +311901,20 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 1.8%.
-84:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+84:  Average load imbalance: 1.2%.
+84:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 84: 
 84: 
 84: NOTE: 29 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      188.8
+84:        Time:        0.002        0.001      188.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1766.732        0.014
+84: Performance:     1684.373        0.014
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 84: 
@@ -311609,8 +311928,6 @@
 84:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -311667,22 +311984,24 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 1.0%.
-84:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+84:  Average load imbalance: 1.9%.
+84:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 0.8%.
 84: 
 84: 
 84: NOTE: 28 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      189.1
+84:        Time:        0.002        0.001      187.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1621.209        0.015
+84: Performance:     1677.037        0.014
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3769 ms)
+84: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -311693,8 +312012,6 @@
 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 84:   Setting nstcalcenergy (100) equal to nstenergy (1)
 84: 
-84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1579 ms)
-84: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -311708,12 +312025,6 @@
 84:   determining the Verlet buffer size
 84: 
 84: 
-84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -311724,6 +312035,12 @@
 84: 
 84: This run will generate roughly 0 Mb of data
 84: 
+84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
 84: There were 4 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Can not increase nstlist because an NVE ensemble is used
@@ -311744,17 +312061,17 @@
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
 84:  Average load imbalance: 0.7%.
-84:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+84:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 84: 
 84: 
 84: NOTE: 27 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      192.1
+84:        Time:        0.002        0.001      190.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1139.584        0.021
+84: Performance:     1231.626        0.019
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -311786,14 +312103,14 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: This run will generate roughly 0 Mb of data
+84: 
 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 84:   You are using a plain Coulomb cut-off, which might produce artifacts.
 84:   You might want to consider using PME electrostatics.
 84: 
 84: 
 84: 
-84: This run will generate roughly 0 Mb of data
-84: 
 84: There were 4 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Can not increase nstlist because an NVE ensemble is used
@@ -311813,18 +312130,18 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 0.8%.
+84:  Average load imbalance: 1.4%.
 84:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+84:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 84: 
 84: 
-84: NOTE: 28 % of the run time was spent communicating energies,
+84: NOTE: 27 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      190.2
+84:        Time:        0.002        0.001      189.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1466.633        0.016
+84: Performance:     1474.532        0.016
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
@@ -311860,14 +312177,14 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: This run will generate roughly 0 Mb of data
+84: 
 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 84:   You are using a plain Coulomb cut-off, which might produce artifacts.
 84:   You might want to consider using PME electrostatics.
 84: 
 84: 
 84: 
-84: This run will generate roughly 0 Mb of data
-84: 
 84: There were 4 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Can not increase nstlist because an NVE ensemble is used
@@ -311887,18 +312204,18 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 2.0%.
-84:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+84:  Average load imbalance: 1.4%.
+84:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 84: 
 84: 
 84: NOTE: 29 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      188.8
+84:        Time:        0.002        0.001      189.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1622.703        0.015
+84: Performance:     1624.843        0.015
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
@@ -311935,14 +312252,14 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: This run will generate roughly 0 Mb of data
+84: 
 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 84:   You are using a plain Coulomb cut-off, which might produce artifacts.
 84:   You might want to consider using PME electrostatics.
 84: 
 84: 
 84: 
-84: This run will generate roughly 0 Mb of data
-84: 
 84: There were 4 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Can not increase nstlist because an NVE ensemble is used
@@ -311962,18 +312279,18 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 0.8%.
+84:  Average load imbalance: 1.3%.
 84:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+84:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 84: 
 84: 
-84: NOTE: 33 % of the run time was spent communicating energies,
+84: NOTE: 32 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      188.0
+84:        Time:        0.002        0.001      188.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1566.585        0.015
+84: Performance:     1542.269        0.016
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 84: 
@@ -312036,19 +312353,30 @@
 84: 
 84: 
 84: Dynamic load balancing report:
-84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 0.8%.
-84:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+84:  DLB got disabled because it was unsuitable to use.
+84:  Average load imbalance: 29.5%.
+84:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 14.9%.
+84: 
+84: NOTE: 14.9 % of the available CPU time was lost due to load imbalance
+84:       in the domain decomposition.
+84:       You can consider manually changing the decomposition (option -dd);
+84:       e.g. by using fewer domains along the box dimension in which there is
+84:       considerable inhomogeneity in the simulated system.
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 84: 
+84: NOTE: 16 % of the run time was spent in domain decomposition,
+84:       0 % of the run time was spent in pair search,
+84:       you might want to increase nstlist (this has no effect on accuracy)
 84: 
-84: NOTE: 34 % of the run time was spent communicating energies,
+84: NOTE: 44 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      188.6
+84:        Time:        1.116        0.572      195.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1520.008        0.016
+84: Performance:        2.568        9.346
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 84: 
@@ -312062,8 +312390,6 @@
 84:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -312112,23 +312438,23 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 1.1%.
+84:  Average load imbalance: 0.8%.
 84:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+84:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 84: 
 84: 
-84: NOTE: 34 % of the run time was spent communicating energies,
+84: NOTE: 49 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      188.7
+84:        Time:        0.026        0.013      199.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1513.102        0.016
+84: Performance:      111.953        0.214
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (902 ms)
+84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (4274 ms)
 84: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -312188,7 +312514,7 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 0.3%.
+84:  Average load imbalance: 0.4%.
 84:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
 84:  Part of the total run time spent waiting due to load imbalance: 0.2%.
 84: 
@@ -312197,9 +312523,9 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      190.5
+84:        Time:        0.002        0.001      191.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1305.902        0.018
+84: Performance:     1259.835        0.019
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -312231,14 +312557,14 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: This run will generate roughly 0 Mb of data
+84: 
 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 84:   You are using a plain Coulomb cut-off, which might produce artifacts.
 84:   You might want to consider using PME electrostatics.
 84: 
 84: 
 84: 
-84: This run will generate roughly 0 Mb of data
-84: 
 84: There were 4 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Can not increase nstlist because an NVE ensemble is used
@@ -312258,20 +312584,26 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 0.4%.
-84:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.2%.
+84:  Average load imbalance: 0.5%.
+84:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+84: 
 84: 
+84: NOTE: 10 % of the run time was spent in domain decomposition,
+84:       4 % of the run time was spent in pair search,
+84:       you might want to increase nstlist (this has no effect on accuracy)
 84: 
 84: NOTE: 27 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      190.2
+84:        Time:        0.002        0.001      189.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1466.633        0.016
+84: Performance:     1423.592        0.017
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -312282,10 +312614,8 @@
 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 84:   Setting nstcalcenergy (100) equal to nstenergy (4)
 84: 
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generating 1-4 interactions: fudge = 0.5
+84: Generating 1-4 interactions: fudge = 0.5
 84: 
 84: Generated 330891 of the 330891 1-4 parameter combinations
 84: 
@@ -312332,18 +312662,18 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 1.3%.
-84:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+84:  Average load imbalance: 1.0%.
+84:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 84: 
 84: 
 84: NOTE: 29 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      187.9
+84:        Time:        0.002        0.001      188.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1618.015        0.015
+84: Performance:     1626.130        0.015
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
@@ -312407,18 +312737,18 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 0.9%.
-84:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+84:  Average load imbalance: 1.0%.
+84:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 84: 
 84: 
-84: NOTE: 34 % of the run time was spent communicating energies,
+84: NOTE: 32 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      189.5
+84:        Time:        0.002        0.001      188.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1497.289        0.016
+84: Performance:     1587.168        0.015
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
@@ -312482,8 +312812,8 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 0.7%.
-84:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+84:  Average load imbalance: 0.6%.
+84:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
 84:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 84: 
 84: 
@@ -312491,9 +312821,9 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      189.3
+84:        Time:        0.002        0.001      189.2
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1572.182        0.015
+84: Performance:     1554.332        0.015
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
@@ -312530,14 +312860,14 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: This run will generate roughly 0 Mb of data
+84: 
 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 84:   You are using a plain Coulomb cut-off, which might produce artifacts.
 84:   You might want to consider using PME electrostatics.
 84: 
 84: 
 84: 
-84: This run will generate roughly 0 Mb of data
-84: 
 84: There were 4 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Can not increase nstlist because an NVE ensemble is used
@@ -312558,22 +312888,22 @@
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
 84:  Average load imbalance: 1.5%.
-84:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+84:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 84: 
 84: 
 84: NOTE: 32 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      189.0
+84:        Time:        0.002        0.001      188.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1610.402        0.015
+84: Performance:     1562.215        0.015
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (883 ms)
+84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (3491 ms)
 84: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -312626,13 +312956,13 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 7 % of the run time was spent communicating energies,
+84: NOTE: 52 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      190.8
+84:        Time:        0.062        0.047      132.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1380.371        0.017
+84: Performance:       31.245        0.768
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -312651,12 +312981,6 @@
 84: Excluding 2 bonded neighbours molecule type 'SOL'
 84: Number of degrees of freedom in T-Coupling group System is 27.00
 84: 
-84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -312665,6 +312989,12 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
 84: This run will generate roughly 0 Mb of data
 84: 
 84: There were 3 NOTEs
@@ -312684,13 +313014,17 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 8 % of the run time was spent communicating energies,
+84: NOTE: 12 % of the run time was spent in domain decomposition,
+84:       0 % of the run time was spent in pair search,
+84:       you might want to increase nstlist (this has no effect on accuracy)
+84: 
+84: NOTE: 35 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      189.0
+84:        Time:        0.945        0.473      200.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1623.773        0.015
+84: Performance:        3.107        7.725
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -312713,12 +313047,6 @@
 84: Excluding 2 bonded neighbours molecule type 'SOL'
 84: Number of degrees of freedom in T-Coupling group System is 27.00
 84: 
-84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -312727,6 +313055,12 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
 84: This run will generate roughly 0 Mb of data
 84: 
 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -312758,9 +313092,9 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.001        0.001      188.4
+84:        Time:        0.002        0.001      188.2
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1873.945        0.013
+84: Performance:     1783.095        0.013
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
@@ -312825,13 +313159,15 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 6 % of the run time was spent communicating energies,
+84: NOTE: 5 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      188.2
+84:        Time:        0.002        0.001      188.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1767.746        0.014
+84: Performance:     1651.855        0.015
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 84: 
@@ -312845,8 +313181,6 @@
 84:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -312863,14 +313197,14 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: This run will generate roughly 0 Mb of data
+84: 
 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 84:   You are using a plain Coulomb cut-off, which might produce artifacts.
 84:   You might want to consider using PME electrostatics.
 84: 
 84: 
 84: 
-84: This run will generate roughly 0 Mb of data
-84: 
 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 84:   COM removal frequency is set to (5).
 84:   Other settings require a global communication frequency of 2.
@@ -312896,13 +313230,15 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 7 % of the run time was spent communicating energies,
+84: NOTE: 5 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      188.1
+84:        Time:        0.002        0.001      188.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1696.199        0.014
+84: Performance:     1589.215        0.015
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 84: 
@@ -312916,8 +313252,6 @@
 84:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -312971,14 +313305,14 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      188.7
+84:        Time:        0.002        0.001      187.2
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1685.525        0.014
+84: Performance:     1591.062        0.015
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (975 ms)
+84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3966 ms)
 84: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -313037,7 +313371,7 @@
 84:                Core t (s)   Wall t (s)        (%)
 84:        Time:        0.002        0.001      191.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1297.377        0.018
+84: Performance:     1253.427        0.019
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -313093,9 +313427,9 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      189.4
+84:        Time:        0.002        0.001      189.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1545.752        0.016
+84: Performance:     1452.285        0.017
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
@@ -313151,18 +313485,18 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 8 % of the run time was spent communicating energies,
+84: NOTE: 7 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      188.5
+84:        Time:        0.002        0.001      188.3
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1767.999        0.014
+84: Performance:     1641.075        0.015
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-84: 
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 84:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -313181,14 +313515,6 @@
 84: Excluding 2 bonded neighbours molecule type 'SOL'
 84: Number of degrees of freedom in T-Coupling group System is 27.00
 84: 
-84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
-84: There were 3 NOTEs
-84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -313197,7 +313523,15 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
 84: This run will generate roughly 0 Mb of data
+84: 
+84: There were 3 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 84: 
@@ -313214,17 +313548,13 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 10 % of the run time was spent in domain decomposition,
-84:       2 % of the run time was spent in pair search,
-84:       you might want to increase nstlist (this has no effect on accuracy)
-84: 
-84: NOTE: 7 % of the run time was spent communicating energies,
+84: NOTE: 9 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      189.2
+84:        Time:        0.002        0.001      187.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1490.226        0.016
+84: Performance:     1471.362        0.016
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 84: 
@@ -313281,13 +313611,15 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 7 % of the run time was spent communicating energies,
+84: NOTE: 8 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      187.8
+84:        Time:        0.002        0.001      188.3
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1671.803        0.014
+84: Performance:     1611.666        0.015
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 84: 
@@ -313301,8 +313633,6 @@
 84:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -313344,18 +313674,18 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 10 % of the run time was spent communicating energies,
+84: NOTE: 8 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      188.2
+84:        Time:        0.002        0.001      186.3
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1590.241        0.015
+84: Performance:     1536.116        0.016
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (851 ms)
+84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1582 ms)
 84: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -313408,13 +313738,13 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 6 % of the run time was spent communicating energies,
+84: NOTE: 7 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.5
+84:        Time:        0.002        0.001      190.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1183.819        0.020
+84: Performance:     1282.655        0.019
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -313466,15 +313796,17 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 8 % of the run time was spent communicating energies,
+84: NOTE: 7 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      189.3
+84:        Time:        0.002        0.001      189.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1571.179        0.015
+84: Performance:     1453.656        0.017
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -313485,10 +313817,8 @@
 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 84:   Setting nstcalcenergy (100) equal to nstenergy (4)
 84: 
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generating 1-4 interactions: fudge = 0.5
+84: Generating 1-4 interactions: fudge = 0.5
 84: 
 84: Generated 330891 of the 330891 1-4 parameter combinations
 84: 
@@ -313528,13 +313858,13 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 8 % of the run time was spent communicating energies,
+84: NOTE: 7 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      188.3
+84:        Time:        0.002        0.001      188.2
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1769.269        0.014
+84: Performance:     1617.591        0.015
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
@@ -313595,9 +313925,9 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      183.1
+84:        Time:        0.002        0.001      187.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1613.988        0.015
+84: Performance:     1530.012        0.016
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
@@ -313654,13 +313984,15 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 13 % of the run time was spent communicating energies,
+84: NOTE: 7 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      190.1
+84:        Time:        0.002        0.001      188.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1346.431        0.018
+84: Performance:     1553.548        0.015
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 84: 
@@ -313674,8 +314006,6 @@
 84:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -313721,14 +314051,14 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      188.1
+84:        Time:        0.002        0.001      188.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1630.218        0.015
+84: Performance:     1559.052        0.015
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (862 ms)
+84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1338 ms)
 84: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -313785,9 +314115,9 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      192.0
+84:        Time:        0.002        0.001      191.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1325.001        0.018
+84: Performance:     1220.887        0.020
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -313839,13 +314169,13 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 7 % of the run time was spent communicating energies,
+84: NOTE: 6 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.3
+84:        Time:        0.002        0.001      191.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1537.842        0.016
+84: Performance:     1455.373        0.016
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
@@ -313909,13 +314239,10 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 6 % of the run time was spent communicating energies,
-84:       you might want to increase some nst* mdp options
-84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      188.8
+84:        Time:        0.002        0.001      189.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1671.576        0.014
+84: Performance:     1645.238        0.015
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
@@ -313981,9 +314308,11 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.010        0.005      197.2
+84:        Time:        0.002        0.001      190.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:      301.554        0.080
+84: Performance:     1527.925        0.016
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 84: 
@@ -313997,8 +314326,6 @@
 84:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -314049,9 +314376,11 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      189.3
+84:        Time:        0.002        0.001      190.3
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1584.515        0.015
+84: Performance:     1530.963        0.016
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 84: 
@@ -314065,8 +314394,6 @@
 84:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -314116,15 +314443,19 @@
 84: 
 84: Writing final coordinates.
 84: 
+84: NOTE: 92 % of the run time was spent in domain decomposition,
+84:       0 % of the run time was spent in pair search,
+84:       you might want to increase nstlist (this has no effect on accuracy)
+84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      189.5
+84:        Time:        0.034        0.017      199.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1638.674        0.015
+84: Performance:       85.722        0.280
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1020 ms)
+84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1208 ms)
 84: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -314181,9 +314512,9 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.7
+84:        Time:        0.002        0.001      189.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1223.189        0.020
+84: Performance:     1211.761        0.020
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -314235,13 +314566,13 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 7 % of the run time was spent communicating energies,
+84: NOTE: 6 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      190.7
+84:        Time:        0.002        0.001      190.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1463.672        0.016
+84: Performance:     1394.746        0.017
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
@@ -314264,12 +314595,6 @@
 84: Excluding 2 bonded neighbours molecule type 'SOL'
 84: Number of degrees of freedom in T-Coupling group System is 27.00
 84: 
-84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -314278,6 +314603,12 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
 84: This run will generate roughly 0 Mb of data
 84: 
 84: There were 3 NOTEs
@@ -314297,15 +314628,17 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 7 % of the run time was spent communicating energies,
+84: NOTE: 6 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      189.4
+84:        Time:        0.002        0.001      189.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1576.204        0.015
+84: Performance:     1608.930        0.015
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -314317,24 +314650,14 @@
 84:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generating 1-4 interactions: fudge = 0.5
+84: Generating 1-4 interactions: fudge = 0.5
 84: 
 84: Generated 330891 of the 330891 1-4 parameter combinations
 84: 
 84: Excluding 2 bonded neighbours molecule type 'SOL'
 84: Number of degrees of freedom in T-Coupling group System is 27.00
 84: 
-84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
-84: There were 3 NOTEs
-84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -314343,7 +314666,15 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
 84: This run will generate roughly 0 Mb of data
+84: 
+84: There were 3 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 84: 
@@ -314360,13 +314691,13 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 7 % of the run time was spent communicating energies,
+84: NOTE: 6 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      190.2
+84:        Time:        0.002        0.001      189.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1500.571        0.016
+84: Performance:     1466.633        0.016
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
@@ -314423,15 +314754,13 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 7 % of the run time was spent communicating energies,
+84: NOTE: 6 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      189.8
+84:        Time:        0.002        0.001      189.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1549.835        0.015
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
+84: Performance:     1381.454        0.017
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 84: 
@@ -314445,6 +314774,8 @@
 84:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -314461,14 +314792,14 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: This run will generate roughly 0 Mb of data
+84: 
 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 84:   You are using a plain Coulomb cut-off, which might produce artifacts.
 84:   You might want to consider using PME electrostatics.
 84: 
 84: 
 84: 
-84: This run will generate roughly 0 Mb of data
-84: 
 84: There were 3 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
@@ -314490,15 +314821,13 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      187.8
+84:        Time:        0.002        0.001      189.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1522.826        0.016
+84: Performance:     1573.386        0.015
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (944 ms)
-84: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -314509,6 +314838,8 @@
 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 84:   Setting nstcalcenergy (100) equal to nstenergy (1)
 84: 
+84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2496 ms)
+84: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -314517,6 +314848,12 @@
 84: Excluding 2 bonded neighbours molecule type 'SOL'
 84: Number of degrees of freedom in T-Coupling group System is 27.00
 84: 
+84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -314525,12 +314862,6 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
-84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
 84: This run will generate roughly 0 Mb of data
 84: 
 84: There were 3 NOTEs
@@ -314550,10 +314881,13 @@
 84: 
 84: Writing final coordinates.
 84: 
+84: NOTE: 6 % of the run time was spent communicating energies,
+84:       you might want to increase some nst* mdp options
+84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.004        0.002      194.5
+84:        Time:        0.002        0.001      191.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:      815.325        0.029
+84: Performance:     1266.439        0.019
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -314572,6 +314906,14 @@
 84: Excluding 2 bonded neighbours molecule type 'SOL'
 84: Number of degrees of freedom in T-Coupling group System is 27.00
 84: 
+84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
+84: There were 3 NOTEs
+84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -314580,15 +314922,7 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
-84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
 84: This run will generate roughly 0 Mb of data
-84: 
-84: There were 3 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 84: 
@@ -314605,19 +314939,18 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 2 % of the run time was spent in domain decomposition,
-84:       23 % of the run time was spent in pair search,
-84:       you might want to increase nstlist (this has no effect on accuracy)
+84: NOTE: 7 % of the run time was spent communicating energies,
+84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.004        0.002      194.7
+84:        Time:        0.002        0.001      191.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:      790.377        0.030
+84: Performance:     1443.776        0.017
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 84:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -314628,7 +314961,7 @@
 84:   Setting nstcalcenergy (100) equal to nstenergy (4)
 84: 
 84: Generated 330891 of the 330891 non-bonded parameter combinations
-84: Generating 1-4 interactions: fudge = 0.5
+84: 
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generating 1-4 interactions: fudge = 0.5
 84: 
 84: Generated 330891 of the 330891 1-4 parameter combinations
 84: 
@@ -314672,9 +315005,9 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      190.1
+84:        Time:        0.002        0.001      190.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1596.215        0.015
+84: Performance:     1590.652        0.015
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
@@ -314731,13 +315064,13 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 7 % of the run time was spent communicating energies,
+84: NOTE: 8 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      190.0
+84:        Time:        0.002        0.001      189.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1507.917        0.016
+84: Performance:     1425.898        0.017
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
@@ -314775,9 +315108,9 @@
 84: 
 84: 
 84: 
-84: This run will generate roughly 0 Mb of data
-84: 
 84: There were 3 NOTEs
+84: 
+84: This run will generate roughly 0 Mb of data
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 84: 
@@ -314794,13 +315127,13 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 7 % of the run time was spent communicating energies,
+84: NOTE: 6 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      189.6
+84:        Time:        0.002        0.001      189.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1514.962        0.016
+84: Performance:     1425.074        0.017
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
@@ -314861,14 +315194,14 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      189.0
+84:        Time:        0.002        0.001      189.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1450.405        0.017
+84: Performance:     1529.632        0.016
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (887 ms)
+84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2789 ms)
 84: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -314928,18 +315261,15 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 0.3%.
-84:  The balanceable part of the MD step is 63%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.2%.
-84: 
+84:  Average load imbalance: 1.1%.
+84:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 84: 
-84: NOTE: 10 % of the run time was spent communicating energies,
-84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.002      189.2
+84:        Time:        0.011        0.020       58.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:      882.291        0.027
+84: Performance:       74.644        0.322
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -314963,14 +315293,6 @@
 84:   determining the Verlet buffer size
 84: 
 84: 
-84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
-84: There were 4 NOTEs
-84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -314979,7 +315301,15 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
 84: This run will generate roughly 0 Mb of data
+84: 
+84: There were 4 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 2 MPI processes
@@ -314998,18 +315328,18 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 0.4%.
-84:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.2%.
+84:  Average load imbalance: 0.8%.
+84:  The balanceable part of the MD step is 60%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 84: 
 84: 
-84: NOTE: 10 % of the run time was spent communicating energies,
+84: NOTE: 9 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.002      188.4
+84:        Time:        0.003        0.002      188.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:      968.190        0.025
+84: Performance:      970.554        0.025
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
@@ -315037,6 +315367,16 @@
 84:   determining the Verlet buffer size
 84: 
 84: 
+84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
+84: 
+84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
+84: 
+84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm
+84: 
+84: Note that mdrun will redetermine rlist based on the actual pair-list setup
+84: 
+84: This run will generate roughly 0 Mb of data
+84: 
 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 84:   You are using a plain Coulomb cut-off, which might produce artifacts.
 84:   You might want to consider using PME electrostatics.
@@ -315052,16 +315392,6 @@
 84: 
 84: 
 84: There were 5 NOTEs
-84: 
-84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
-84: 
-84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
-84: 
-84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm
-84: 
-84: Note that mdrun will redetermine rlist based on the actual pair-list setup
-84: 
-84: This run will generate roughly 0 Mb of data
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 2 MPI processes
@@ -315079,23 +315409,26 @@
 84: 
 84: 
 84: Dynamic load balancing report:
-84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 1.6%.
-84:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+84:  DLB got disabled because it was unsuitable to use.
+84:  Average load imbalance: 16.5%.
+84:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 7.1%.
 84: 
+84: NOTE: 7.1 % of the available CPU time was lost due to load imbalance
+84:       in the domain decomposition.
+84:       You can consider manually changing the decomposition (option -dd);
+84:       e.g. by using fewer domains along the box dimension in which there is
+84:       considerable inhomogeneity in the simulated system.
 84: 
-84: NOTE: 7 % of the run time was spent communicating energies,
+84: NOTE: 17 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.001      186.0
+84:        Time:        0.007        0.015       46.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1067.509        0.022
+84: Performance:       97.506        0.246
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -315107,8 +315440,10 @@
 84:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
-84: Generating 1-4 interactions: fudge = 0.5
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generating 1-4 interactions: fudge = 0.5
 84: 
 84: Generated 330891 of the 330891 1-4 parameter combinations
 84: 
@@ -315126,16 +315461,6 @@
 84: 
 84: 
 84: 
-84: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
-84:   COM removal frequency is set to (5).
-84:   Other settings require a global communication frequency of 100.
-84:   Note that this will require additional global communication steps,
-84:   which will reduce performance when using multiple ranks.
-84:   Consider setting nstcomm to a multiple of 100.
-84: 
-84: 
-84: There were 5 NOTEs
-84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -315145,6 +315470,16 @@
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
 84: This run will generate roughly 0 Mb of data
+84: 
+84: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
+84:   COM removal frequency is set to (5).
+84:   Other settings require a global communication frequency of 100.
+84:   Note that this will require additional global communication steps,
+84:   which will reduce performance when using multiple ranks.
+84:   Consider setting nstcomm to a multiple of 100.
+84: 
+84: 
+84: There were 5 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 2 MPI processes
@@ -315163,19 +315498,17 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 2.6%.
-84:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 1.2%.
-84: 
+84:  Average load imbalance: 3.7%.
+84:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 1.5%.
 84: 
-84: NOTE: 12 % of the run time was spent in domain decomposition,
-84:       3 % of the run time was spent in pair search,
-84:       you might want to increase nstlist (this has no effect on accuracy)
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.002      187.4
+84:        Time:        0.003        0.002      188.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:      936.189        0.026
+84: Performance:      841.554        0.029
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 84: 
@@ -315189,8 +315522,6 @@
 84:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -315246,16 +315577,23 @@
 84: 
 84: 
 84: Dynamic load balancing report:
-84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 0.2%.
-84:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.1%.
-84: 
+84:  DLB got disabled because it was unsuitable to use.
+84:  Average load imbalance: 33.6%.
+84:  The balanceable part of the MD step is 16%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 5.3%.
+84: 
+84: NOTE: 5.3 % of the available CPU time was lost due to load imbalance
+84:       in the domain decomposition.
+84:       You can consider manually changing the decomposition (option -dd);
+84:       e.g. by using fewer domains along the box dimension in which there is
+84:       considerable inhomogeneity in the simulated system.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.001      186.4
+84:        Time:        0.006        0.003      187.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1008.941        0.024
+84: Performance:      426.294        0.056
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 84: 
@@ -315269,8 +315607,6 @@
 84:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -315284,12 +315620,22 @@
 84:   determining the Verlet buffer size
 84: 
 84: 
+84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
+84: 
+84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
+84: 
+84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm
+84: 
+84: Note that mdrun will redetermine rlist based on the actual pair-list setup
+84: 
 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 84:   You are using a plain Coulomb cut-off, which might produce artifacts.
 84:   You might want to consider using PME electrostatics.
 84: 
 84: 
 84: 
+84: This run will generate roughly 0 Mb of data
+84: 
 84: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 84:   COM removal frequency is set to (5).
 84:   Other settings require a global communication frequency of 100.
@@ -315299,16 +315645,6 @@
 84: 
 84: 
 84: There were 5 NOTEs
-84: 
-84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
-84: 
-84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
-84: 
-84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm
-84: 
-84: Note that mdrun will redetermine rlist based on the actual pair-list setup
-84: 
-84: This run will generate roughly 0 Mb of data
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 2 MPI processes
@@ -315333,14 +315669,14 @@
 84: 
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.001      185.5
+84:        Time:        0.003        0.001      186.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1066.769        0.022
+84: Performance:     1073.087        0.022
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (862 ms)
+84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2075 ms)
 84: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -315365,6 +315701,14 @@
 84:   determining the Verlet buffer size
 84: 
 84: 
+84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
+84: There were 4 NOTEs
+84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -315374,14 +315718,6 @@
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
 84: This run will generate roughly 0 Mb of data
-84: 
-84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
-84: There were 4 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 2 MPI processes
@@ -315400,18 +315736,18 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 0.6%.
-84:  The balanceable part of the MD step is 62%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+84:  Average load imbalance: 0.4%.
+84:  The balanceable part of the MD step is 5%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 0.0%.
 84: 
 84: 
-84: NOTE: 9 % of the run time was spent communicating energies,
+84: NOTE: 42 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.002      189.0
+84:        Time:        0.020        0.010      198.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:      842.878        0.028
+84: Performance:      147.458        0.163
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -315441,6 +315777,8 @@
 84: 
 84: 
 84: 
+84: There were 4 NOTEs
+84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -315450,8 +315788,6 @@
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
 84: This run will generate roughly 0 Mb of data
-84: 
-84: There were 4 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 2 MPI processes
@@ -315470,22 +315806,20 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 0.6%.
+84:  Average load imbalance: 0.9%.
 84:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+84:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 84: 
 84: 
-84: NOTE: 9 % of the run time was spent communicating energies,
+84: NOTE: 88 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.002      188.6
+84:        Time:        0.027        0.014      198.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:      938.900        0.026
+84: Performance:      105.919        0.227
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -315496,8 +315830,10 @@
 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 84:   Setting nstcalcenergy (100) equal to nstenergy (4)
 84: 
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
-84: Generating 1-4 interactions: fudge = 0.5
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generating 1-4 interactions: fudge = 0.5
 84: 
 84: Generated 330891 of the 330891 1-4 parameter combinations
 84: 
@@ -315509,14 +315845,6 @@
 84:   determining the Verlet buffer size
 84: 
 84: 
-84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
-84: There were 4 NOTEs
-84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm
@@ -315525,7 +315853,15 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
 84: This run will generate roughly 0 Mb of data
+84: 
+84: There were 4 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 2 MPI processes
@@ -315544,23 +315880,23 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 0.8%.
-84:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+84:  Average load imbalance: 1.4%.
+84:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 0.8%.
 84: 
 84: 
 84: NOTE: 9 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.001      187.4
+84:        Time:        0.003        0.001      188.2
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1001.153        0.024
+84: Performance:      997.829        0.024
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 84:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -315572,7 +315908,7 @@
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
 84: Generated 330891 of the 330891 non-bonded parameter combinations
-84: 
Last energy frame read 4 time    0.016         Generating 1-4 interactions: fudge = 0.5
+84: Generating 1-4 interactions: fudge = 0.5
 84: 
 84: Generated 330891 of the 330891 1-4 parameter combinations
 84: 
@@ -315619,15 +315955,20 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 1.4%.
-84:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+84:  Average load imbalance: 1.0%.
+84:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 84: 
 84: 
+84: NOTE: 8 % of the run time was spent communicating energies,
+84:       you might want to increase some nst* mdp options
+84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.007        0.003      193.8
+84:        Time:        0.003        0.001      187.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:      420.017        0.057
+84: Performance:      984.199        0.024
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 84: 
@@ -315641,8 +315982,6 @@
 84:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -315691,18 +316030,20 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 1.4%.
-84:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+84:  Average load imbalance: 1.2%.
+84:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+84:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 84: 
 84: 
-84: NOTE: 9 % of the run time was spent communicating energies,
+84: NOTE: 8 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.002      187.2
+84:        Time:        0.003        0.001      187.2
 84:                  (ns/day)    (hour/ns)
-84: Performance:      933.423        0.026
+84: Performance:      986.642        0.024
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 84: 
@@ -315716,8 +316057,6 @@
 84:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -315766,24 +316105,22 @@
 84: 
 84: Dynamic load balancing report:
 84:  DLB was off during the run due to low measured imbalance.
-84:  Average load imbalance: 0.5%.
+84:  Average load imbalance: 0.7%.
 84:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-84:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+84:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 84: 
 84: 
-84: NOTE: 9 % of the run time was spent communicating energies,
+84: NOTE: 45 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.002      185.3
+84:        Time:        0.025        0.013      197.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:      915.393        0.026
+84: Performance:      114.484        0.210
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (939 ms)
-84: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -315794,6 +316131,8 @@
 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 84:   Setting nstcalcenergy (100) equal to nstenergy (1)
 84: 
+84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1041 ms)
+84: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -315835,13 +316174,10 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 7 % of the run time was spent communicating energies,
-84:       you might want to increase some nst* mdp options
-84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.002      186.9
+84:        Time:        0.005        0.003      191.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:      838.747        0.029
+84: Performance:      547.827        0.044
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -315897,9 +316233,9 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.001      186.0
+84:        Time:        0.003        0.002      186.2
 84:                  (ns/day)    (hour/ns)
-84: Performance:      979.894        0.024
+84: Performance:      960.941        0.025
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
@@ -315967,9 +316303,9 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.001      184.4
+84:        Time:        0.003        0.001      182.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1022.335        0.023
+84: Performance:     1028.136        0.023
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
@@ -316034,13 +316370,13 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 6 % of the run time was spent communicating energies,
+84: NOTE: 5 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.001      184.1
+84:        Time:        0.003        0.001      184.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1011.426        0.024
+84: Performance:     1010.845        0.024
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
@@ -316105,13 +316441,13 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 6 % of the run time was spent communicating energies,
+84: NOTE: 5 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.001      182.7
+84:        Time:        0.003        0.001      184.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1014.256        0.024
+84: Performance:     1060.069        0.023
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
@@ -316135,12 +316471,22 @@
 84: Excluding 2 bonded neighbours molecule type 'SOL'
 84: Number of degrees of freedom in T-Coupling group System is 27.00
 84: 
+84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+84: 
+84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
+84: 
+84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm
+84: 
+84: Note that mdrun will redetermine rlist based on the actual pair-list setup
+84: 
 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 84:   You are using a plain Coulomb cut-off, which might produce artifacts.
 84:   You might want to consider using PME electrostatics.
 84: 
 84: 
 84: 
+84: This run will generate roughly 0 Mb of data
+84: 
 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 84:   COM removal frequency is set to (5).
 84:   Other settings require a global communication frequency of 2.
@@ -316150,16 +316496,6 @@
 84: 
 84: 
 84: There were 4 NOTEs
-84: 
-84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-84: 
-84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
-84: 
-84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm
-84: 
-84: Note that mdrun will redetermine rlist based on the actual pair-list setup
-84: 
-84: This run will generate roughly 0 Mb of data
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 84: 
@@ -316176,15 +316512,18 @@
 84: 
 84: Writing final coordinates.
 84: 
+84: NOTE: 5 % of the run time was spent communicating energies,
+84:       you might want to increase some nst* mdp options
+84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.004        0.002      189.1
+84:        Time:        0.003        0.001      184.3
 84:                  (ns/day)    (hour/ns)
-84: Performance:      628.343        0.038
+84: Performance:     1054.445        0.023
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (895 ms)
+84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1789 ms)
 84: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -316237,13 +316576,10 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 7 % of the run time was spent communicating energies,
-84:       you might want to increase some nst* mdp options
-84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.002      185.9
+84:        Time:        0.027        0.014      198.3
 84:                  (ns/day)    (hour/ns)
-84: Performance:      828.482        0.029
+84: Performance:      106.257        0.226
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 84:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -316299,9 +316635,9 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.002      185.3
+84:        Time:        0.003        0.002      186.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:      900.145        0.027
+84: Performance:      964.779        0.025
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
@@ -316332,14 +316668,14 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
-84: This run will generate roughly 0 Mb of data
-84: 
 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 84:   You are using a plain Coulomb cut-off, which might produce artifacts.
 84:   You might want to consider using PME electrostatics.
 84: 
 84: 
 84: 
+84: This run will generate roughly 0 Mb of data
+84: 
 84: There were 3 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
@@ -316361,9 +316697,9 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.001      184.8
+84:        Time:        0.003        0.001      185.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:      991.326        0.024
+84: Performance:     1020.557        0.024
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
@@ -316387,12 +316723,6 @@
 84: Excluding 2 bonded neighbours molecule type 'SOL'
 84: Number of degrees of freedom in T-Coupling group System is 27.00
 84: 
-84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -316401,6 +316731,12 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
 84: This run will generate roughly 0 Mb of data
 84: 
 84: There were 3 NOTEs
@@ -316424,9 +316760,11 @@
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.002      183.5
+84:        Time:        0.003        0.001      184.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:      881.092        0.027
+84: Performance:     1005.319        0.024
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
+84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 84: 
@@ -316440,8 +316778,6 @@
 84:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 84:   setting nstcomm equal to nstcalcenergy for less overhead
 84: 
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
-84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 84: Generated 330891 of the 330891 non-bonded parameter combinations
 84: Generating 1-4 interactions: fudge = 0.5
 84: 
@@ -316450,14 +316786,6 @@
 84: Excluding 2 bonded neighbours molecule type 'SOL'
 84: Number of degrees of freedom in T-Coupling group System is 27.00
 84: 
-84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
-84: There were 3 NOTEs
-84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -316466,7 +316794,15 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
 84: This run will generate roughly 0 Mb of data
+84: 
+84: There were 3 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 84: 
@@ -316483,13 +316819,13 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 8 % of the run time was spent communicating energies,
+84: NOTE: 7 % of the run time was spent communicating energies,
 84:       you might want to increase some nst* mdp options
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.002      184.5
+84:        Time:        0.003        0.002      183.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:      935.124        0.026
+84: Performance:      955.575        0.025
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
@@ -316513,14 +316849,6 @@
 84: Excluding 2 bonded neighbours molecule type 'SOL'
 84: Number of degrees of freedom in T-Coupling group System is 27.00
 84: 
-84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-84:   You are using a plain Coulomb cut-off, which might produce artifacts.
-84:   You might want to consider using PME electrostatics.
-84: 
-84: 
-84: 
-84: There were 3 NOTEs
-84: 
 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 84: 
 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -316529,7 +316857,15 @@
 84: 
 84: Note that mdrun will redetermine rlist based on the actual pair-list setup
 84: 
+84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+84:   You are using a plain Coulomb cut-off, which might produce artifacts.
+84:   You might want to consider using PME electrostatics.
+84: 
+84: 
+84: 
 84: This run will generate roughly 0 Mb of data
+84: 
+84: There were 3 NOTEs
 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876
 84: 
@@ -316546,24 +316882,21 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 11 % of the run time was spent communicating energies,
-84:       you might want to increase some nst* mdp options
-84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.002      184.7
+84:        Time:        0.027        0.014      198.2
 84:                  (ns/day)    (hour/ns)
-84: Performance:      871.864        0.028
+84: Performance:      107.509        0.223
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1018 ms)
-84: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (12629 ms total)
+84: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1457 ms)
+84: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (31347 ms total)
 84: 
 84: [----------] Global test environment tear-down
-84: [==========] 13 tests from 1 test suite ran. (12688 ms total)
+84: [==========] 13 tests from 1 test suite ran. (31370 ms total)
 84: [  PASSED  ] 13 tests.
-84/91 Test #84: MdrunCoordinationConstraintsTests2Ranks ......   Passed   12.92 sec
+84/91 Test #84: MdrunCoordinationConstraintsTests2Ranks ......   Passed   31.83 sec
 test 85
       Start 85: MdrunFEPTests
 
@@ -316617,7 +316950,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'AA'
 85: 20 steps,      0.0 ps.
-85: Setting the LD random seed to 264239223
+85: Setting the LD random seed to -419588097
 85: 
 85: Generated 153 of the 153 non-bonded parameter combinations
 85: 
@@ -316656,12 +316989,12 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.841        0.420      200.0
+85:        Time:        1.516        0.758      200.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:        4.317        5.560
+85: Performance:        2.393       10.029
 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         trr version: GMX_trn_file (single precision)
-85: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (11314 ms)
+85: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (30700 ms)
 85: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]:
@@ -316706,7 +317039,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'AA'
 85: 20 steps,      0.0 ps.
-85: Setting the LD random seed to -268651017
+85: Setting the LD random seed to -1128571415
 85: 
 85: Generated 153 of the 153 non-bonded parameter combinations
 85: 
@@ -316745,11 +317078,11 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.841        0.421      200.0
+85:        Time:        1.273        0.636      200.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:        4.315        5.562
+85: Performance:        2.851        8.417
 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file
-85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (507 ms)
+85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (843 ms)
 85: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]:
@@ -316802,7 +317135,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'AA'
 85: 20 steps,      0.0 ps.
-85: Setting the LD random seed to -546832599
+85: Setting the LD random seed to -62914627
 85: 
 85: Generated 153 of the 153 non-bonded parameter combinations
 85: 
@@ -316841,11 +317174,11 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.652        0.326      200.0
+85:        Time:        0.654        0.327      200.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:        5.562        4.315
+85: Performance:        5.550        4.324
 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file
-85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (413 ms)
+85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (418 ms)
 85: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]:
@@ -316884,7 +317217,7 @@
 85:   neutralize your system with counter ions, possibly in combination with a
 85:   physiological salt concentration.
 85: 
-85: Setting the LD random seed to 2042100727
+85: Setting the LD random seed to -274827394
 85: 
 85: Generated 171 of the 171 non-bonded parameter combinations
 85: 
@@ -316967,11 +317300,11 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.675        0.338      200.0
+85:        Time:        1.207        0.604      200.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:        5.375        4.465
+85: Performance:        3.006        7.983
 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file
-85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (13604 ms)
+85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (39039 ms)
 85: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]:
@@ -317010,7 +317343,7 @@
 85:   neutralize your system with counter ions, possibly in combination with a
 85:   physiological salt concentration.
 85: 
-85: Setting the LD random seed to -872612629
+85: Setting the LD random seed to -807405701
 85: 
 85: Generated 190 of the 190 non-bonded parameter combinations
 85: 
@@ -317097,11 +317430,11 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.429        0.214      199.9
+85:        Time:        1.094        0.547      200.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:        8.462        2.836
+85: Performance:        3.317        7.236
 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file
-85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (248 ms)
+85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (630 ms)
 85: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]:
@@ -317151,7 +317484,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'AA'
 85: 100 steps,      0.1 ps.
-85: Setting the LD random seed to -412246021
+85: Setting the LD random seed to -44374536
 85: 
 85: Generated 153 of the 153 non-bonded parameter combinations
 85: 
@@ -317190,11 +317523,11 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        4.273        2.137      200.0
+85:        Time:        7.071        3.536      200.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:        4.084        5.877
+85: Performance:        2.468        9.724
 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file
-85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Reading energy frame     30 time    0.030         
Reading energy frame     40 time    0.040         
Reading energy frame     50 time    0.050         
Reading energy frame     60 time    0.060         
Reading energy frame     70 time    0.070         
Reading energy frame     80 time    0.080         
Reading energy frame     90 time    0.090         
Reading energy frame    100 time    0.100         
Last energy frame read 100 time    0.100         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (2218 ms)
+85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Reading energy frame     30 time    0.030         
Reading energy frame     40 time    0.040         
Reading energy frame     50 time    0.050         
Reading energy frame     60 time    0.060         
Reading energy frame     70 time    0.070         
Reading energy frame     80 time    0.080         
Reading energy frame     90 time    0.090         
Reading energy frame    100 time    0.100         
Last energy frame read 100 time    0.100         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (3715 ms)
 85: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s
 85: 
 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]:
@@ -317274,7 +317607,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'AA'
 85: 20 steps,      0.0 ps.
-85: Setting the LD random seed to 968832919
+85: Setting the LD random seed to -1076570213
 85: 
 85: Generated 136 of the 136 non-bonded parameter combinations
 85: 
@@ -317311,11 +317644,11 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        1.066        0.533      200.0
+85:        Time:        1.778        0.889      200.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:        3.404        7.050
+85: Performance:        2.041       11.759
 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file
-85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (620 ms)
+85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (1086 ms)
 85: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s
 85: 
 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]:
@@ -317401,7 +317734,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'AA'
 85: 20 steps,      0.0 ps.
-85: Setting the LD random seed to 1879048187
+85: Setting the LD random seed to 746420159
 85: 
 85: Generated 136 of the 136 non-bonded parameter combinations
 85: 
@@ -317438,11 +317771,11 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        1.019        0.510      200.0
+85:        Time:        1.177        0.589      200.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:        3.560        6.741
+85: Performance:        3.082        7.786
 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file
-85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (599 ms)
+85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (700 ms)
 85: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s
 85: 
 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]:
@@ -317482,7 +317815,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'AA'
 85: 20 steps,      0.0 ps.
-85: Setting the LD random seed to 1940324331
+85: Setting the LD random seed to -341311545
 85: 
 85: Generated 136 of the 136 non-bonded parameter combinations
 85: 
@@ -317519,11 +317852,11 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.409        0.204      199.9
+85:        Time:        0.762        0.381      200.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:        8.874        2.705
+85: Performance:        4.763        5.039
 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file
-85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (288 ms)
+85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (550 ms)
 85: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s
 85: 
 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]:
@@ -317561,11 +317894,11 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.521        0.261      199.9
+85:        Time:        0.868        0.434      200.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:        6.963        3.447
+85: Performance:        4.180        5.742
 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file
-85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Setting the LD random seed to -298096641
+85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Setting the LD random seed to -4329541
 85: 
 85: Generated 136 of the 136 non-bonded parameter combinations
 85: 
@@ -317598,7 +317931,7 @@
 85: Estimate for the relative computational load of the PME mesh part: 0.90
 85: 
 85: This run will generate roughly 0 Mb of data
-85: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (344 ms)
+85: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (611 ms)
 85: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]:
@@ -317646,7 +317979,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'AA'
 85: 20 steps,      0.0 ps.
-85: Setting the LD random seed to -3291462
+85: Setting the LD random seed to -35838178
 85: 
 85: Generated 136 of the 136 non-bonded parameter combinations
 85: 
@@ -317683,11 +318016,11 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.850        0.425      200.0
+85:        Time:        1.456        0.728      200.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:        4.269        5.622
+85: Performance:        2.493        9.628
 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file
-85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (577 ms)
+85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (935 ms)
 85: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]:
@@ -317735,7 +318068,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'AA'
 85: 20 steps,      0.0 ps.
-85: Setting the LD random seed to 938033079
+85: Setting the LD random seed to -237109249
 85: 
 85: Generated 136 of the 136 non-bonded parameter combinations
 85: 
@@ -317772,17 +318105,17 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.558        0.279      200.0
+85:        Time:        0.561        0.281      200.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:        6.498        3.693
+85: Performance:        6.466        3.712
 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file
-85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (356 ms)
-85: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (31095 ms total)
+85: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (366 ms)
+85: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (79600 ms total)
 85: 
 85: [----------] Global test environment tear-down
-85: [==========] 12 tests from 1 test suite ran. (31099 ms total)
+85: [==========] 12 tests from 1 test suite ran. (79604 ms total)
 85: [  PASSED  ] 12 tests.
-85/91 Test #85: MdrunFEPTests ................................   Passed   31.40 sec
+85/91 Test #85: MdrunFEPTests ................................   Passed   79.78 sec
 test 86
       Start 86: MdrunPullTests
 
@@ -317839,11 +318172,11 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        1.196        0.598      200.0
+86:        Time:        1.357        0.679      200.0
 86:                  (ns/day)    (hour/ns)
-86: Performance:        3.034        7.911
+86: Performance:        2.674        8.976
 86: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file
-86: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (851 ms)
+86: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (1125 ms)
 86: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/1
 86: Generating 1-4 interactions: fudge = 0.5
 86: Pull group 1 'r_1' has 3 atoms
@@ -317891,11 +318224,11 @@
 86: Writing final coordinates.
 86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.080        0.040      199.5
+86:        Time:        0.293        0.146      199.9
 86:                  (ns/day)    (hour/ns)
-86: Performance:       45.210        0.531
+86: Performance:       12.387        1.938
 86: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file
-86: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (198 ms)
+86: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (485 ms)
 86: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/2
 86: Generating 1-4 interactions: fudge = 0.5
 86: Pull group 1 'r_1' has 3 atoms
@@ -317945,12 +318278,15 @@
 86: 
 86: Writing final coordinates.
 86: 
+86: NOTE: 10 % of the run time was spent in pair search,
+86:       you might want to increase nstlist (this has no effect on accuracy)
+86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.079        0.040      199.6
+86:        Time:        0.306        0.153      199.9
 86:                  (ns/day)    (hour/ns)
-86: Performance:       45.629        0.526
+86: Performance:       11.841        2.027
 86: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file
-86: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (227 ms)
+86: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (403 ms)
 86: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/3
 86: Generating 1-4 interactions: fudge = 0.5
 86: Pull group 1 'r_1' has 3 atoms
@@ -317999,21 +318335,18 @@
 86: 
 86: Writing final coordinates.
 86: 
-86: NOTE: 17 % of the run time was spent in pair search,
-86:       you might want to increase nstlist (this has no effect on accuracy)
-86: 
 86:                Core t (s)   Wall t (s)        (%)
-86:        Time:        0.036        0.018      199.4
+86:        Time:        0.244        0.122      199.9
 86:                  (ns/day)    (hour/ns)
-86: Performance:      101.692        0.236
+86: Performance:       14.885        1.612
 86: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file
-86: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (193 ms)
-86: [----------] 4 tests from PullTest/PullIntegrationTest (1470 ms total)
+86: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (449 ms)
+86: [----------] 4 tests from PullTest/PullIntegrationTest (2464 ms total)
 86: 
 86: [----------] Global test environment tear-down
-86: [==========] 4 tests from 1 test suite ran. (1475 ms total)
+86: [==========] 4 tests from 1 test suite ran. (2468 ms total)
 86: [  PASSED  ] 4 tests.
-86/91 Test #86: MdrunPullTests ...............................   Passed    1.63 sec
+86/91 Test #86: MdrunPullTests ...............................   Passed    2.70 sec
 test 87
       Start 87: MdrunRotationTests
 
@@ -318056,7 +318389,7 @@
 87:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 87: 25 steps,      0.1 ps.
-87: Setting the LD random seed to -1176635749
+87: Setting the LD random seed to -705187853
 87: 
 87: Generated 1 of the 1 non-bonded parameter combinations
 87: 
@@ -318072,14 +318405,17 @@
 87: 
 87: Writing final coordinates.
 87: 
+87: NOTE: 15 % of the run time was spent in pair search,
+87:       you might want to increase nstlist (this has no effect on accuracy)
+87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.004        0.002      195.4
+87:        Time:        0.440        0.220      199.9
 87:                  (ns/day)    (hour/ns)
-87: Performance:     2382.322        0.010
+87: Performance:       20.414        1.176
 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (7 ms)
+87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (296 ms)
 87: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1
 87: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 87: 
@@ -318112,7 +318448,7 @@
 87:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 87: 25 steps,      0.1 ps.
-87: Setting the LD random seed to 257269759
+87: Setting the LD random seed to -542182401
 87: 
 87: Generated 1 of the 1 non-bonded parameter combinations
 87: 
@@ -318129,13 +318465,13 @@
 87: Writing final coordinates.
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      192.5
+87:        Time:        0.024        0.012      198.9
 87:                  (ns/day)    (hour/ns)
-87: Performance:     5176.970        0.005
+87: Performance:      370.023        0.065
 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (5 ms)
+87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (43 ms)
 87: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2
 87: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784
 87: 
@@ -318168,7 +318504,7 @@
 87:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 87: 25 steps,      0.1 ps.
-87: Setting the LD random seed to -507708177
+87: Setting the LD random seed to 528347115
 87: 
 87: Generated 1 of the 1 non-bonded parameter combinations
 87: 
@@ -318184,14 +318520,17 @@
 87: 
 87: Writing final coordinates.
 87: 
+87: NOTE: 12 % of the run time was spent in pair search,
+87:       you might want to increase nstlist (this has no effect on accuracy)
+87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      191.6
+87:        Time:        0.536        0.268      200.0
 87:                  (ns/day)    (hour/ns)
-87: Performance:     5157.134        0.005
+87: Performance:       16.758        1.432
 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (6 ms)
+87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (331 ms)
 87: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3
 87: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 87: 
@@ -318224,7 +318563,7 @@
 87:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 87: 25 steps,      0.1 ps.
-87: Setting the LD random seed to -339943427
+87: Setting the LD random seed to -1612202001
 87: 
 87: Generated 1 of the 1 non-bonded parameter combinations
 87: 
@@ -318240,14 +318579,17 @@
 87: 
 87: Writing final coordinates.
 87: 
+87: NOTE: 11 % of the run time was spent in pair search,
+87:       you might want to increase nstlist (this has no effect on accuracy)
+87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      192.6
+87:        Time:        0.280        0.140      199.9
 87:                  (ns/day)    (hour/ns)
-87: Performance:     4942.085        0.005
+87: Performance:       32.132        0.747
 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (5 ms)
+87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (163 ms)
 87: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4
 87: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784
 87: 
@@ -318280,7 +318622,7 @@
 87:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 87: 25 steps,      0.1 ps.
-87: Setting the LD random seed to -1996619786
+87: Setting the LD random seed to -574800194
 87: 
 87: Generated 1 of the 1 non-bonded parameter combinations
 87: 
@@ -318296,14 +318638,17 @@
 87: 
 87: Writing final coordinates.
 87: 
+87: NOTE: 17 % of the run time was spent in pair search,
+87:       you might want to increase nstlist (this has no effect on accuracy)
+87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      190.1
+87:        Time:        0.279        0.140      199.9
 87:                  (ns/day)    (hour/ns)
-87: Performance:     5224.333        0.005
+87: Performance:       32.137        0.747
 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (5 ms)
+87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (156 ms)
 87: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5
 87: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 87: 
@@ -318336,7 +318681,7 @@
 87:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 87: 25 steps,      0.1 ps.
-87: Setting the LD random seed to -557862916
+87: Setting the LD random seed to -170756441
 87: 
 87: Generated 1 of the 1 non-bonded parameter combinations
 87: 
@@ -318352,14 +318697,17 @@
 87: 
 87: Writing final coordinates.
 87: 
+87: NOTE: 11 % of the run time was spent in pair search,
+87:       you might want to increase nstlist (this has no effect on accuracy)
+87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      192.4
+87:        Time:        0.179        0.089      199.9
 87:                  (ns/day)    (hour/ns)
-87: Performance:     5159.959        0.005
+87: Performance:       50.266        0.477
 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (5 ms)
+87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (108 ms)
 87: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6
 87: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784
 87: 
@@ -318392,7 +318740,7 @@
 87:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 87: 25 steps,      0.1 ps.
-87: Setting the LD random seed to -1103679757
+87: Setting the LD random seed to -18874529
 87: 
 87: Generated 1 of the 1 non-bonded parameter combinations
 87: 
@@ -318408,14 +318756,17 @@
 87: 
 87: Writing final coordinates.
 87: 
+87: NOTE: 12 % of the run time was spent in pair search,
+87:       you might want to increase nstlist (this has no effect on accuracy)
+87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      192.1
+87:        Time:        0.166        0.083      199.9
 87:                  (ns/day)    (hour/ns)
-87: Performance:     5235.946        0.005
+87: Performance:       54.004        0.444
 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (5 ms)
+87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (93 ms)
 87: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7
 87: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 87: 
@@ -318448,7 +318799,7 @@
 87:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 87: 25 steps,      0.1 ps.
-87: Setting the LD random seed to -39072781
+87: Setting the LD random seed to -568593098
 87: 
 87: Generated 1 of the 1 non-bonded parameter combinations
 87: 
@@ -318464,14 +318815,17 @@
 87: 
 87: Writing final coordinates.
 87: 
+87: NOTE: 12 % of the run time was spent in pair search,
+87:       you might want to increase nstlist (this has no effect on accuracy)
+87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      192.8
+87:        Time:        0.167        0.083      199.9
 87:                  (ns/day)    (hour/ns)
-87: Performance:     4973.388        0.005
+87: Performance:       53.890        0.445
 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (5 ms)
+87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (93 ms)
 87: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8
 87: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784
 87: 
@@ -318504,7 +318858,7 @@
 87:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 87: 25 steps,      0.1 ps.
-87: Setting the LD random seed to -553648909
+87: Setting the LD random seed to -615299601
 87: 
 87: Generated 1 of the 1 non-bonded parameter combinations
 87: 
@@ -318520,14 +318874,17 @@
 87: 
 87: Writing final coordinates.
 87: 
+87: NOTE: 12 % of the run time was spent in pair search,
+87:       you might want to increase nstlist (this has no effect on accuracy)
+87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.003        0.002      196.2
+87:        Time:        0.168        0.084      199.8
 87:                  (ns/day)    (hour/ns)
-87: Performance:     2578.214        0.009
+87: Performance:       53.393        0.449
 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (6 ms)
+87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (94 ms)
 87: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9
 87: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784
 87: 
@@ -318560,7 +318917,7 @@
 87:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 87: 25 steps,      0.1 ps.
-87: Setting the LD random seed to -1147659
+87: Setting the LD random seed to -42991720
 87: 
 87: Generated 1 of the 1 non-bonded parameter combinations
 87: 
@@ -318576,14 +318933,17 @@
 87: 
 87: Writing final coordinates.
 87: 
+87: NOTE: 12 % of the run time was spent in pair search,
+87:       you might want to increase nstlist (this has no effect on accuracy)
+87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.004        0.002      195.4
+87:        Time:        0.168        0.084      199.9
 87:                  (ns/day)    (hour/ns)
-87: Performance:     2371.529        0.010
+87: Performance:       53.305        0.450
 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (6 ms)
+87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (94 ms)
 87: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10
 87: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784
 87: 
@@ -318616,7 +318976,7 @@
 87:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 87: 25 steps,      0.1 ps.
-87: Setting the LD random seed to -436251649
+87: Setting the LD random seed to 1835972604
 87: 
 87: Generated 1 of the 1 non-bonded parameter combinations
 87: 
@@ -318632,14 +318992,17 @@
 87: 
 87: Writing final coordinates.
 87: 
+87: NOTE: 12 % of the run time was spent in pair search,
+87:       you might want to increase nstlist (this has no effect on accuracy)
+87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.004        0.002      196.1
+87:        Time:        0.168        0.084      199.9
 87:                  (ns/day)    (hour/ns)
-87: Performance:     2462.646        0.010
+87: Performance:       53.305        0.450
 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (6 ms)
+87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (95 ms)
 87: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11
 87: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784
 87: 
@@ -318672,7 +319035,7 @@
 87:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 87: 25 steps,      0.1 ps.
-87: Setting the LD random seed to -939926529
+87: Setting the LD random seed to 2132522739
 87: 
 87: Generated 1 of the 1 non-bonded parameter combinations
 87: 
@@ -318688,20 +319051,23 @@
 87: 
 87: Writing final coordinates.
 87: 
+87: NOTE: 12 % of the run time was spent in pair search,
+87:       you might want to increase nstlist (this has no effect on accuracy)
+87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.003        0.002      196.0
+87:        Time:        0.168        0.084      199.8
 87:                  (ns/day)    (hour/ns)
-87: Performance:     2569.076        0.009
+87: Performance:       53.364        0.450
 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file
 87: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (6 ms)
-87: [----------] 12 tests from RotationWorks/RotationTest (76 ms total)
+87: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (94 ms)
+87: [----------] 12 tests from RotationWorks/RotationTest (1667 ms total)
 87: 
 87: [----------] Global test environment tear-down
-87: [==========] 12 tests from 1 test suite ran. (80 ms total)
+87: [==========] 12 tests from 1 test suite ran. (1679 ms total)
 87: [  PASSED  ] 12 tests.
-87/91 Test #87: MdrunRotationTests ...........................   Passed    0.16 sec
+87/91 Test #87: MdrunRotationTests ...........................   Passed    1.82 sec
 test 88
       Start 88: MdrunSimulatorComparison
 
@@ -318714,7 +319080,7 @@
 88: 
 88:   YOU HAVE 82 DISABLED TESTS
 88: 
-88/91 Test #88: MdrunSimulatorComparison .....................   Passed    0.10 sec
+88/91 Test #88: MdrunSimulatorComparison .....................   Passed    0.14 sec
 test 89
       Start 89: MdrunVirtualSiteTests
 
@@ -318726,7 +319092,7 @@
 89: [----------] 1 test from VirtualSiteVelocityTest
 89: [ RUN      ] VirtualSiteVelocityTest.ReferenceIsCorrect
 89: [       OK ] VirtualSiteVelocityTest.ReferenceIsCorrect (0 ms)
-89: [----------] 1 test from VirtualSiteVelocityTest (0 ms total)
+89: [----------] 1 test from VirtualSiteVelocityTest (3 ms total)
 89: 
 89: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0
@@ -318759,9 +319125,9 @@
 89: 
 89: 
 89: 
-89: There were 4 NOTEs
-89: 
 89: This run will generate roughly 0 Mb of data
+89: 
+89: There were 4 NOTEs
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Can not increase nstlist because an NVE ensemble is used
 89: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -318782,33 +319148,29 @@
 89: 
 89: Dynamic load balancing report:
 89:  DLB was off during the run due to low measured imbalance.
-89:  Average load imbalance: 5.0%.
-89:  The balanceable part of the MD step is 23%, load imbalance is computed from this.
-89:  Part of the total run time spent waiting due to load imbalance: 1.1%.
-89: 
+89:  Average load imbalance: 4.7%.
+89:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
+89:  Part of the total run time spent waiting due to load imbalance: 2.0%.
 89: 
-89: NOTE: 18 % of the run time was spent in domain decomposition,
-89:       1 % of the run time was spent in pair search,
-89:       you might want to increase nstlist (this has no effect on accuracy)
 89: 
-89: NOTE: 33 % of the run time was spent communicating energies,
+89: NOTE: 39 % of the run time was spent communicating energies,
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.007        0.004      195.3
+89:        Time:        0.003        0.002      194.3
 89:                  (ns/day)    (hour/ns)
-89: Performance:      204.675        0.117
+89: Performance:      443.258        0.054
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: trr version: GMX_trn_file (single precision)
+89: 
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading virtual site types...
-89: trr version: GMX_trn_file (single precision)
 89: Reading virtual site types...
 89: trr version: GMX_trn_file (single precision)
 89: 
-89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (19 ms)
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (35 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1
 89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]:
@@ -318838,9 +319200,9 @@
 89: 
 89: 
 89: 
-89: There were 4 NOTEs
-89: 
 89: This run will generate roughly 0 Mb of data
+89: 
+89: There were 4 NOTEs
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Can not increase nstlist because an NVE ensemble is used
 89: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -318861,33 +319223,27 @@
 89: 
 89: Dynamic load balancing report:
 89:  DLB was off during the run due to low measured imbalance.
-89:  Average load imbalance: 5.5%.
-89:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
-89:  Part of the total run time spent waiting due to load imbalance: 2.2%.
-89: 
+89:  Average load imbalance: 6.0%.
+89:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
+89:  Part of the total run time spent waiting due to load imbalance: 2.3%.
 89: 
-89: NOTE: 11 % of the run time was spent in domain decomposition,
-89:       3 % of the run time was spent in pair search,
-89:       you might want to increase nstlist (this has no effect on accuracy)
 89: 
-89: NOTE: 31 % of the run time was spent communicating energies,
+89: NOTE: 30 % of the run time was spent communicating energies,
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.003        0.002      191.3
+89:        Time:        0.002        0.001      188.9
 89:                  (ns/day)    (hour/ns)
-89: Performance:      429.087        0.056
+89: Performance:      883.993        0.027
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading virtual site types...
 89: Reading virtual site types...
 89: 
 89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (10 ms)
-89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2
-89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]:
 89:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 89:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -318897,11 +319253,6 @@
 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]:
 89:   Setting nstcalcenergy (100) equal to nstenergy (4)
 89: 
-89: Generated 3 of the 6 non-bonded parameter combinations
-89: 
-89: Excluding 3 bonded neighbours molecule type 'VSTEST'
-89: 
-89: Cleaning up constraints and constant bonded interactions with virtual sites
 89: Number of degrees of freedom in T-Coupling group System is 45.00
 89: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 89: 
@@ -318917,6 +319268,13 @@
 89: 
 89: 
 89: There were 4 NOTEs
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (23 ms)
+89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2
+89: Generated 3 of the 6 non-bonded parameter combinations
+89: 
+89: Excluding 3 bonded neighbours molecule type 'VSTEST'
+89: 
+89: Cleaning up constraints and constant bonded interactions with virtual sites
 89: 
 89: This run will generate roughly 0 Mb of data
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -318940,28 +319298,26 @@
 89: Dynamic load balancing report:
 89:  DLB was off during the run due to low measured imbalance.
 89:  Average load imbalance: 4.9%.
-89:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
+89:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
 89:  Part of the total run time spent waiting due to load imbalance: 1.9%.
 89: 
 89: 
-89: NOTE: 28 % of the run time was spent communicating energies,
+89: NOTE: 29 % of the run time was spent communicating energies,
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      187.4
+89:        Time:        0.002        0.001      188.7
 89:                  (ns/day)    (hour/ns)
-89: Performance:      618.879        0.039
+89: Performance:      876.627        0.027
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading virtual site types...
 89: Reading virtual site types...
 89: 
 89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (9 ms)
-89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3
-89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]:
 89:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 89:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -318971,15 +319327,8 @@
 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]:
 89:   Setting nstcalcenergy (100) equal to nstenergy (4)
 89: 
-89: Generated 3 of the 6 non-bonded parameter combinations
-89: 
-89: Excluding 3 bonded neighbours molecule type 'VSTEST'
-89: 
-89: Cleaning up constraints and constant bonded interactions with virtual sites
 89: Number of degrees of freedom in T-Coupling group System is 45.00
 89: 
-89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-89: 
 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]:
 89:   There are 6 non-linear virtual site constructions. Their contribution to
 89:   the energy error is approximated. In most cases this does not affect the
@@ -318993,6 +319342,15 @@
 89: 
 89: 
 89: There were 4 NOTEs
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (19 ms)
+89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3
+89: Generated 3 of the 6 non-bonded parameter combinations
+89: 
+89: Excluding 3 bonded neighbours molecule type 'VSTEST'
+89: 
+89: Cleaning up constraints and constant bonded interactions with virtual sites
+89: 
+89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 89: 
 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
 89: 
@@ -319019,23 +319377,21 @@
 89: 
 89: Writing final coordinates.
 89: 
-89: NOTE: 31 % of the run time was spent communicating energies,
+89: NOTE: 32 % of the run time was spent communicating energies,
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      188.6
+89:        Time:        0.002        0.001      188.8
 89:                  (ns/day)    (hour/ns)
-89: Performance:      705.187        0.034
+89: Performance:      930.924        0.026
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: 
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-89: 
 89: Reading virtual site types...
 89: Reading virtual site types...
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (15 ms)
-89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4
+89: 
 89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]:
 89:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -319046,13 +319402,6 @@
 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]:
 89:   Setting nstcalcenergy (100) equal to nstenergy (4)
 89: 
-89: Generated 3 of the 6 non-bonded parameter combinations
-89: 
-89: Excluding 3 bonded neighbours molecule type 'VSTEST'
-89: 
-89: Cleaning up constraints and constant bonded interactions with virtual sites
-89: 
-89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 89: Number of degrees of freedom in T-Coupling group System is 45.00
 89: 
 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]:
@@ -319066,8 +319415,15 @@
 89:   You might want to consider using PME electrostatics.
 89: 
 89: 
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (36 ms)
+89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4
+89: Generated 3 of the 6 non-bonded parameter combinations
+89: 
+89: Excluding 3 bonded neighbours molecule type 'VSTEST'
 89: 
-89: There were 4 NOTEs
+89: Cleaning up constraints and constant bonded interactions with virtual sites
+89: 
+89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 89: 
 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
 89: 
@@ -319076,6 +319432,8 @@
 89: Note that mdrun will redetermine rlist based on the actual pair-list setup
 89: 
 89: This run will generate roughly 0 Mb of data
+89: 
+89: There were 4 NOTEs
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 89: 
@@ -319094,24 +319452,22 @@
 89: 
 89: Writing final coordinates.
 89: 
-89: NOTE: 32 % of the run time was spent communicating energies,
+89: NOTE: 31 % of the run time was spent communicating energies,
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      187.6
+89:        Time:        0.001        0.001      186.8
 89:                  (ns/day)    (hour/ns)
-89: Performance:      716.339        0.034
+89: Performance:      991.787        0.024
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading virtual site types...
 89: Reading virtual site types...
 89: 
 89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (13 ms)
-89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5
-89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]:
 89:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 89:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -319121,15 +319477,8 @@
 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]:
 89:   Setting nstcalcenergy (100) equal to nstenergy (4)
 89: 
-89: Generated 3 of the 6 non-bonded parameter combinations
-89: 
-89: Excluding 3 bonded neighbours molecule type 'VSTEST'
-89: 
-89: Cleaning up constraints and constant bonded interactions with virtual sites
 89: Number of degrees of freedom in T-Coupling group System is 45.00
 89: 
-89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-89: 
 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]:
 89:   There are 6 non-linear virtual site constructions. Their contribution to
 89:   the energy error is approximated. In most cases this does not affect the
@@ -319141,8 +319490,15 @@
 89:   You might want to consider using PME electrostatics.
 89: 
 89: 
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (35 ms)
+89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5
+89: Generated 3 of the 6 non-bonded parameter combinations
 89: 
-89: There were 4 NOTEs
+89: Excluding 3 bonded neighbours molecule type 'VSTEST'
+89: 
+89: Cleaning up constraints and constant bonded interactions with virtual sites
+89: 
+89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 89: 
 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
 89: 
@@ -319151,6 +319507,8 @@
 89: Note that mdrun will redetermine rlist based on the actual pair-list setup
 89: 
 89: This run will generate roughly 0 Mb of data
+89: 
+89: There were 4 NOTEs
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 89: 
@@ -319173,20 +319531,18 @@
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      186.9
+89:        Time:        0.001        0.001      187.5
 89:                  (ns/day)    (hour/ns)
-89: Performance:      825.903        0.029
+89: Performance:      976.494        0.025
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading virtual site types...
 89: Reading virtual site types...
 89: 
 89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (12 ms)
-89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6
-89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]:
 89:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 89:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -319201,27 +319557,14 @@
 89:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 89:   1
 89: 
-89: Generated 3 of the 6 non-bonded parameter combinations
-89: 
-89: Excluding 3 bonded neighbours molecule type 'VSTEST'
-89: 
-89: Cleaning up constraints and constant bonded interactions with virtual sites
 89: Number of degrees of freedom in T-Coupling group System is 45.00
 89: 
-89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-89: 
 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]:
 89:   There are 6 non-linear virtual site constructions. Their contribution to
 89:   the energy error is approximated. In most cases this does not affect the
 89:   error significantly.
 89: 
 89: 
-89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
-89: 
-89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
-89: 
-89: Note that mdrun will redetermine rlist based on the actual pair-list setup
-89: 
 89: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]:
 89:   You are using a plain Coulomb cut-off, which might produce artifacts.
 89:   You might want to consider using PME electrostatics.
@@ -319229,6 +319572,21 @@
 89: 
 89: 
 89: There were 5 NOTEs
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (39 ms)
+89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6
+89: Generated 3 of the 6 non-bonded parameter combinations
+89: 
+89: Excluding 3 bonded neighbours molecule type 'VSTEST'
+89: 
+89: Cleaning up constraints and constant bonded interactions with virtual sites
+89: 
+89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+89: 
+89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
+89: 
+89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
+89: 
+89: Note that mdrun will redetermine rlist based on the actual pair-list setup
 89: 
 89: This run will generate roughly 0 Mb of data
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -319249,22 +319607,22 @@
 89: 
 89: Writing final coordinates.
 89: 
-89: NOTE: 30 % of the run time was spent communicating energies,
+89: NOTE: 31 % of the run time was spent communicating energies,
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      188.0
+89:        Time:        0.001        0.001      188.4
 89:                  (ns/day)    (hour/ns)
-89: Performance:      925.114        0.026
+89: Performance:      986.985        0.024
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading virtual site types...
 89: Reading virtual site types...
 89: 
-89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (10 ms)
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (31 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7
 89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]:
@@ -319296,21 +319654,21 @@
 89:   error significantly.
 89: 
 89: 
-89: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]:
-89:   You are using a plain Coulomb cut-off, which might produce artifacts.
-89:   You might want to consider using PME electrostatics.
-89: 
-89: 
-89: 
-89: There were 5 NOTEs
-89: 
 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
 89: 
 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
 89: 
 89: Note that mdrun will redetermine rlist based on the actual pair-list setup
 89: 
+89: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]:
+89:   You are using a plain Coulomb cut-off, which might produce artifacts.
+89:   You might want to consider using PME electrostatics.
+89: 
+89: 
+89: 
 89: This run will generate roughly 0 Mb of data
+89: 
+89: There were 5 NOTEs
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 89: 
@@ -319329,13 +319687,13 @@
 89: 
 89: Writing final coordinates.
 89: 
-89: NOTE: 33 % of the run time was spent communicating energies,
+89: NOTE: 95 % of the run time was spent communicating energies,
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      188.3
+89:        Time:        0.026        0.013      199.1
 89:                  (ns/day)    (hour/ns)
-89: Performance:      784.861        0.031
+89: Performance:       59.455        0.404
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
@@ -319344,8 +319702,23 @@
 89: Reading virtual site types...
 89: 
 89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (10 ms)
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (39 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8
+89: Generated 3 of the 6 non-bonded parameter combinations
+89: 
+89: Excluding 3 bonded neighbours molecule type 'VSTEST'
+89: 
+89: Cleaning up constraints and constant bonded interactions with virtual sites
+89: 
+89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+89: 
+89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
+89: 
+89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
+89: 
+89: Note that mdrun will redetermine rlist based on the actual pair-list setup
+89: 
+89: This run will generate roughly 0 Mb of data
 89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]:
 89:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -319361,15 +319734,8 @@
 89:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 89:   1
 89: 
-89: Generated 3 of the 6 non-bonded parameter combinations
-89: 
-89: Excluding 3 bonded neighbours molecule type 'VSTEST'
-89: 
-89: Cleaning up constraints and constant bonded interactions with virtual sites
 89: Number of degrees of freedom in T-Coupling group System is 45.00
 89: 
-89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-89: 
 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]:
 89:   There are 6 non-linear virtual site constructions. Their contribution to
 89:   the energy error is approximated. In most cases this does not affect the
@@ -319383,14 +319749,6 @@
 89: 
 89: 
 89: There were 5 NOTEs
-89: 
-89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
-89: 
-89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
-89: 
-89: Note that mdrun will redetermine rlist based on the actual pair-list setup
-89: 
-89: This run will generate roughly 0 Mb of data
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 89: 
@@ -319409,22 +319767,22 @@
 89: 
 89: Writing final coordinates.
 89: 
-89: NOTE: 32 % of the run time was spent communicating energies,
+89: NOTE: 31 % of the run time was spent communicating energies,
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      187.1
+89:        Time:        0.001        0.001      187.2
 89:                  (ns/day)    (hour/ns)
-89: Performance:      850.787        0.028
+89: Performance:      979.280        0.025
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading virtual site types...
 89: Reading virtual site types...
 89: 
-89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (10 ms)
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (27 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9
 89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]:
@@ -319455,9 +319813,9 @@
 89: 
 89: 
 89: 
-89: There were 4 NOTEs
-89: 
 89: This run will generate roughly 0 Mb of data
+89: 
+89: There were 4 NOTEs
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Can not increase nstlist because an NVE ensemble is used
 89: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -319478,35 +319836,27 @@
 89: 
 89: Dynamic load balancing report:
 89:  DLB was off during the run due to low measured imbalance.
-89:  Average load imbalance: 18.5%.
-89:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-89:  Part of the total run time spent waiting due to load imbalance: 7.8%.
-89: 
-89: NOTE: 7.8 % of the available CPU time was lost due to load imbalance
-89:       in the domain decomposition.
-89:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
-89:       You can also consider manually changing the decomposition (option -dd);
-89:       e.g. by using fewer domains along the box dimension in which there is
-89:       considerable inhomogeneity in the simulated system.
+89:  Average load imbalance: 4.6%.
+89:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
+89:  Part of the total run time spent waiting due to load imbalance: 1.9%.
 89: 
-89: NOTE: 26 % of the run time was spent communicating energies,
+89: 
+89: NOTE: 30 % of the run time was spent communicating energies,
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      190.5
+89:        Time:        0.002        0.001      189.4
 89:                  (ns/day)    (hour/ns)
-89: Performance:      759.281        0.032
+89: Performance:      871.125        0.028
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading virtual site types...
 89: Reading virtual site types...
 89: 
 89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (5 ms)
-89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10
-89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]:
 89:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 89:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -319516,11 +319866,6 @@
 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]:
 89:   Setting nstcalcenergy (100) equal to nstenergy (4)
 89: 
-89: Generated 3 of the 6 non-bonded parameter combinations
-89: 
-89: Excluding 3 bonded neighbours molecule type 'VSTEST'
-89: 
-89: Cleaning up constraints and constant bonded interactions with virtual sites
 89: Number of degrees of freedom in T-Coupling group System is 45.00
 89: 
 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]:
@@ -319534,12 +319879,19 @@
 89: 
 89: 
 89: 
-89: This run will generate roughly 0 Mb of data
-89: 
 89: There were 4 NOTEs
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Can not increase nstlist because an NVE ensemble is used
 89: Update groups can not be used for this system because an incompatible virtual site type is used
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (24 ms)
+89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10
+89: Generated 3 of the 6 non-bonded parameter combinations
+89: 
+89: Excluding 3 bonded neighbours molecule type 'VSTEST'
+89: 
+89: Cleaning up constraints and constant bonded interactions with virtual sites
+89: 
+89: This run will generate roughly 0 Mb of data
 89: 
 89: Using 2 MPI processes
 89: Using 1 OpenMP thread per MPI process
@@ -319557,27 +319909,27 @@
 89: 
 89: Dynamic load balancing report:
 89:  DLB was off during the run due to low measured imbalance.
-89:  Average load imbalance: 2.7%.
+89:  Average load imbalance: 4.1%.
 89:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-89:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+89:  Part of the total run time spent waiting due to load imbalance: 1.8%.
 89: 
 89: 
 89: NOTE: 30 % of the run time was spent communicating energies,
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      187.8
+89:        Time:        0.002        0.001      188.8
 89:                  (ns/day)    (hour/ns)
-89: Performance:      827.265        0.029
+89: Performance:      877.452        0.027
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading virtual site types...
 89: Reading virtual site types...
-89: 
-89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (5 ms)
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (14 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11
 89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12
@@ -319591,15 +319943,8 @@
 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]:
 89:   Setting nstcalcenergy (100) equal to nstenergy (4)
 89: 
-89: Generated 3 of the 6 non-bonded parameter combinations
-89: 
-89: Excluding 3 bonded neighbours molecule type 'VSTEST'
-89: 
-89: Cleaning up constraints and constant bonded interactions with virtual sites
 89: Number of degrees of freedom in T-Coupling group System is 45.00
 89: 
-89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-89: 
 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]:
 89:   There are 6 non-linear virtual site constructions. Their contribution to
 89:   the energy error is approximated. In most cases this does not affect the
@@ -319613,6 +319958,13 @@
 89: 
 89: 
 89: There were 4 NOTEs
+89: Generated 3 of the 6 non-bonded parameter combinations
+89: 
+89: Excluding 3 bonded neighbours molecule type 'VSTEST'
+89: 
+89: Cleaning up constraints and constant bonded interactions with virtual sites
+89: 
+89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 89: 
 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
 89: 
@@ -319639,23 +319991,38 @@
 89: 
 89: Writing final coordinates.
 89: 
-89: NOTE: 33 % of the run time was spent communicating energies,
+89: NOTE: 30 % of the run time was spent communicating energies,
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      189.3
+89:        Time:        0.002        0.001      187.3
 89:                  (ns/day)    (hour/ns)
-89: Performance:      811.014        0.030
+89: Performance:      918.859        0.026
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading virtual site types...
 89: Reading virtual site types...
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (29 ms)
+89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13
+89: Generated 3 of the 6 non-bonded parameter combinations
 89: 
+89: Excluding 3 bonded neighbours molecule type 'VSTEST'
 89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (9 ms)
-89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13
+89: Cleaning up constraints and constant bonded interactions with virtual sites
+89: 
+89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+89: 
+89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
+89: 
+89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
+89: 
+89: Note that mdrun will redetermine rlist based on the actual pair-list setup
+89: 
+89: This run will generate roughly 0 Mb of data
 89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]:
 89:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -319666,15 +320033,8 @@
 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]:
 89:   Setting nstcalcenergy (100) equal to nstenergy (4)
 89: 
-89: Generated 3 of the 6 non-bonded parameter combinations
-89: 
-89: Excluding 3 bonded neighbours molecule type 'VSTEST'
-89: 
-89: Cleaning up constraints and constant bonded interactions with virtual sites
 89: Number of degrees of freedom in T-Coupling group System is 45.00
 89: 
-89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-89: 
 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]:
 89:   There are 6 non-linear virtual site constructions. Their contribution to
 89:   the energy error is approximated. In most cases this does not affect the
@@ -319688,14 +320048,6 @@
 89: 
 89: 
 89: There were 4 NOTEs
-89: 
-89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
-89: 
-89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
-89: 
-89: Note that mdrun will redetermine rlist based on the actual pair-list setup
-89: 
-89: This run will generate roughly 0 Mb of data
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 89: 
@@ -319714,22 +320066,22 @@
 89: 
 89: Writing final coordinates.
 89: 
-89: NOTE: 31 % of the run time was spent communicating energies,
+89: NOTE: 32 % of the run time was spent communicating energies,
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      188.8
+89:        Time:        0.002        0.001      187.8
 89:                  (ns/day)    (hour/ns)
-89: Performance:      850.232        0.028
+89: Performance:      913.711        0.026
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: 
-89: 
 89: Reading virtual site types...
 89: Reading virtual site types...
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (9 ms)
+89: 
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (27 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14
 89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15
@@ -319765,14 +320117,6 @@
 89: 
 89: 
 89: There were 4 NOTEs
-89: 
-89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
-89: 
-89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
-89: 
-89: Note that mdrun will redetermine rlist based on the actual pair-list setup
-89: 
-89: This run will generate roughly 0 Mb of data
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 89: 
@@ -319782,6 +320126,14 @@
 89: Using 1 OpenMP thread per MPI process
 89: 
 89: 
+89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
+89: 
+89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
+89: 
+89: Note that mdrun will redetermine rlist based on the actual pair-list setup
+89: 
+89: This run will generate roughly 0 Mb of data
+89: 
 89: NOTE: The number of threads is not equal to the number of (logical) cpus
 89:       and the -pin option is set to auto: will not pin threads to cpus.
 89:       This can lead to significant performance degradation.
@@ -319795,18 +320147,18 @@
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      189.0
+89:        Time:        0.002        0.001      188.9
 89:                  (ns/day)    (hour/ns)
-89: Performance:      815.067        0.029
+89: Performance:      841.675        0.029
+89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-89: ectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading virtual site types...
 89: Reading virtual site types...
 89: 
-89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (9 ms)
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (19 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16
 89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]:
@@ -319823,10 +320175,18 @@
 89: Excluding 3 bonded neighbours molecule type 'VSTEST'
 89: 
 89: Cleaning up constraints and constant bonded interactions with virtual sites
-89: Number of degrees of freedom in T-Coupling group System is 45.00
 89: 
 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 89: 
+89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
+89: 
+89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
+89: 
+89: Note that mdrun will redetermine rlist based on the actual pair-list setup
+89: 
+89: This run will generate roughly 0 Mb of data
+89: Number of degrees of freedom in T-Coupling group System is 45.00
+89: 
 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]:
 89:   There are 6 non-linear virtual site constructions. Their contribution to
 89:   the energy error is approximated. In most cases this does not affect the
@@ -319840,14 +320200,6 @@
 89: 
 89: 
 89: There were 4 NOTEs
-89: 
-89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
-89: 
-89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
-89: 
-89: Note that mdrun will redetermine rlist based on the actual pair-list setup
-89: 
-89: This run will generate roughly 0 Mb of data
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 89: 
@@ -319870,21 +320222,22 @@
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      188.5
+89:        Time:        0.002        0.001      188.1
 89:                  (ns/day)    (hour/ns)
-89: Performance:      825.589        0.029
+89: Performance:      862.828        0.028
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading virtual site types...
 89: Reading virtual site types...
 89: 
-89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (9 ms)
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (24 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17
 89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18
+89: Generated 3 of the 6 non-bonded parameter combinations
 89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]:
 89:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -319895,15 +320248,22 @@
 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]:
 89:   Setting nstcalcenergy (100) equal to nstenergy (4)
 89: 
-89: Generated 3 of the 6 non-bonded parameter combinations
 89: 
 89: Excluding 3 bonded neighbours molecule type 'VSTEST'
 89: 
 89: Cleaning up constraints and constant bonded interactions with virtual sites
-89: Number of degrees of freedom in T-Coupling group System is 45.00
 89: 
 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 89: 
+89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
+89: 
+89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
+89: 
+89: Note that mdrun will redetermine rlist based on the actual pair-list setup
+89: 
+89: This run will generate roughly 0 Mb of data
+89: Number of degrees of freedom in T-Coupling group System is 45.00
+89: 
 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]:
 89:   There are 6 non-linear virtual site constructions. Their contribution to
 89:   the energy error is approximated. In most cases this does not affect the
@@ -319917,14 +320277,6 @@
 89: 
 89: 
 89: There were 4 NOTEs
-89: 
-89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
-89: 
-89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
-89: 
-89: Note that mdrun will redetermine rlist based on the actual pair-list setup
-89: 
-89: This run will generate roughly 0 Mb of data
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 89: 
@@ -319943,23 +320295,17 @@
 89: 
 89: Writing final coordinates.
 89: 
-89: NOTE: 31 % of the run time was spent communicating energies,
-89:       you might want to increase some nst* mdp options
+89: NOTE: 46 % of the run time was spent in domain decomposition,
+89:       0 % of the run time was spent in pair search,
+89:       you might want to increase nstlist (this has no effect on accuracy)
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      189.4
+89:        Time:        0.018        0.009      199.0
 89:                  (ns/day)    (hour/ns)
-89: Performance:      960.250        0.025
-89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: Performance:       85.627        0.280
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-89: Reading virtual site types...
-89: Reading virtual site types...
-89: 
 89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (9 ms)
-89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19
 89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]:
 89:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -319970,6 +320316,13 @@
 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]:
 89:   Setting nstcalcenergy (100) equal to nstenergy (4)
 89: 
+89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
+89: Reading virtual site types...
+89: Reading virtual site types...
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (25 ms)
+89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19
 89: Generated 3 of the 6 non-bonded parameter combinations
 89: 
 89: Excluding 3 bonded neighbours molecule type 'VSTEST'
@@ -319985,21 +320338,21 @@
 89:   error significantly.
 89: 
 89: 
-89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]:
-89:   You are using a plain Coulomb cut-off, which might produce artifacts.
-89:   You might want to consider using PME electrostatics.
-89: 
-89: 
-89: 
-89: There were 4 NOTEs
-89: 
 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
 89: 
 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
 89: 
 89: Note that mdrun will redetermine rlist based on the actual pair-list setup
 89: 
+89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]:
+89:   You are using a plain Coulomb cut-off, which might produce artifacts.
+89:   You might want to consider using PME electrostatics.
+89: 
+89: 
+89: 
 89: This run will generate roughly 0 Mb of data
+89: 
+89: There were 4 NOTEs
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 89: 
@@ -320018,24 +320371,17 @@
 89: 
 89: Writing final coordinates.
 89: 
-89: NOTE: 30 % of the run time was spent communicating energies,
+89: NOTE: 49 % of the run time was spent communicating energies,
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      188.5
+89:        Time:        0.026        0.013      199.2
 89:                  (ns/day)    (hour/ns)
-89: Performance:      896.876        0.027
+89: Performance:       59.691        0.402
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-89: Reading virtual site types...
-89: Reading virtual site types...
 89: 
 89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (9 ms)
-89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20
-89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]:
 89:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 89:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -320045,6 +320391,13 @@
 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]:
 89:   Setting nstcalcenergy (100) equal to nstenergy (4)
 89: 
+89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
+89: Reading virtual site types...
+89: Reading virtual site types...
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (27 ms)
+89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20
 89: Generated 3 of the 6 non-bonded parameter combinations
 89: 
 89: Excluding 3 bonded neighbours molecule type 'VSTEST'
@@ -320060,21 +320413,21 @@
 89:   error significantly.
 89: 
 89: 
-89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]:
-89:   You are using a plain Coulomb cut-off, which might produce artifacts.
-89:   You might want to consider using PME electrostatics.
-89: 
-89: 
-89: 
-89: There were 4 NOTEs
-89: 
 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
 89: 
 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
 89: 
 89: Note that mdrun will redetermine rlist based on the actual pair-list setup
 89: 
+89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]:
+89:   You are using a plain Coulomb cut-off, which might produce artifacts.
+89:   You might want to consider using PME electrostatics.
+89: 
+89: 
+89: 
 89: This run will generate roughly 0 Mb of data
+89: 
+89: There were 4 NOTEs
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 89: 
@@ -320093,22 +320446,32 @@
 89: 
 89: Writing final coordinates.
 89: 
-89: NOTE: 30 % of the run time was spent communicating energies,
+89: NOTE: 48 % of the run time was spent communicating energies,
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      188.7
+89:        Time:        0.018        0.009      198.9
 89:                  (ns/day)    (hour/ns)
-89: Performance:      921.455        0.026
+89: Performance:       86.470        0.278
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
+89: 
+89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]:
+89:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+89:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+89:   your simulation.
+89: 
+89: 
+89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]:
+89:   Setting nstcalcenergy (100) equal to nstenergy (4)
+89: 
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading virtual site types...
 89: Reading virtual site types...
-89: 
-89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (9 ms)
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (27 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21
 89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22
@@ -320122,24 +320485,14 @@
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/26
 89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/26 (0 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27
-89: 
-89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]:
-89:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-89:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-89:   your simulation.
-89: 
-89: 
-89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]:
-89:   Setting nstcalcenergy (100) equal to nstenergy (4)
-89: 
 89: Generated 3 of the 6 non-bonded parameter combinations
 89: 
 89: Excluding 3 bonded neighbours molecule type 'VSTEST'
 89: 
 89: Cleaning up constraints and constant bonded interactions with virtual sites
+89: Number of degrees of freedom in T-Coupling group System is 45.00
 89: 
 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-89: Number of degrees of freedom in T-Coupling group System is 45.00
 89: 
 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]:
 89:   There are 6 non-linear virtual site constructions. Their contribution to
@@ -320147,21 +320500,21 @@
 89:   error significantly.
 89: 
 89: 
-89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]:
-89:   You are using a plain Coulomb cut-off, which might produce artifacts.
-89:   You might want to consider using PME electrostatics.
-89: 
-89: 
-89: 
-89: There were 4 NOTEs
-89: 
 89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm
 89: 
 89: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm
 89: 
 89: Note that mdrun will redetermine rlist based on the actual pair-list setup
 89: 
+89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]:
+89:   You are using a plain Coulomb cut-off, which might produce artifacts.
+89:   You might want to consider using PME electrostatics.
+89: 
+89: 
+89: 
 89: This run will generate roughly 0 Mb of data
+89: 
+89: There were 4 NOTEs
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805
 89: 
@@ -320180,24 +320533,22 @@
 89: 
 89: Writing final coordinates.
 89: 
-89: NOTE: 30 % of the run time was spent communicating energies,
+89: NOTE: 31 % of the run time was spent communicating energies,
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      189.7
+89:        Time:        0.001        0.001      188.5
 89:                  (ns/day)    (hour/ns)
-89: Performance:      896.383        0.027
+89: Performance:     1003.536        0.024
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading virtual site types...
 89: Reading virtual site types...
 89: 
 89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (12 ms)
-89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28
-89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]:
 89:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 89:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -320207,15 +320558,8 @@
 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]:
 89:   Setting nstcalcenergy (100) equal to nstenergy (4)
 89: 
-89: Generated 3 of the 6 non-bonded parameter combinations
-89: 
-89: Excluding 3 bonded neighbours molecule type 'VSTEST'
-89: 
-89: Cleaning up constraints and constant bonded interactions with virtual sites
 89: Number of degrees of freedom in T-Coupling group System is 45.00
 89: 
-89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-89: 
 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]:
 89:   There are 6 non-linear virtual site constructions. Their contribution to
 89:   the energy error is approximated. In most cases this does not affect the
@@ -320229,6 +320573,15 @@
 89: 
 89: 
 89: There were 4 NOTEs
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (34 ms)
+89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28
+89: Generated 3 of the 6 non-bonded parameter combinations
+89: 
+89: Excluding 3 bonded neighbours molecule type 'VSTEST'
+89: 
+89: Cleaning up constraints and constant bonded interactions with virtual sites
+89: 
+89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 89: 
 89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm
 89: 
@@ -320255,23 +320608,16 @@
 89: 
 89: Writing final coordinates.
 89: 
-89: NOTE: 31 % of the run time was spent communicating energies,
+89: NOTE: 30 % of the run time was spent communicating energies,
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      187.6
+89:        Time:        0.002        0.001      188.3
 89:                  (ns/day)    (hour/ns)
-89: Performance:      880.294        0.027
-89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: Performance:      951.288        0.025
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
-89: Reading virtual site types...
-89: Reading virtual site types...
-89: 
 89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (13 ms)
-89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29
 89: 
 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]:
 89:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -320282,15 +320628,30 @@
 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]:
 89:   Setting nstcalcenergy (100) equal to nstenergy (4)
 89: 
+89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
+89: Reading virtual site types...
+89: Reading virtual site types...
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (29 ms)
+89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29
 89: Generated 3 of the 6 non-bonded parameter combinations
 89: 
 89: Excluding 3 bonded neighbours molecule type 'VSTEST'
 89: 
 89: Cleaning up constraints and constant bonded interactions with virtual sites
-89: Number of degrees of freedom in T-Coupling group System is 45.00
 89: 
 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 89: 
+89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm
+89: 
+89: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm
+89: 
+89: Note that mdrun will redetermine rlist based on the actual pair-list setup
+89: 
+89: This run will generate roughly 0 Mb of data
+89: Number of degrees of freedom in T-Coupling group System is 45.00
+89: 
 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]:
 89:   There are 6 non-linear virtual site constructions. Their contribution to
 89:   the energy error is approximated. In most cases this does not affect the
@@ -320304,14 +320665,6 @@
 89: 
 89: 
 89: There were 4 NOTEs
-89: 
-89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm
-89: 
-89: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm
-89: 
-89: Note that mdrun will redetermine rlist based on the actual pair-list setup
-89: 
-89: This run will generate roughly 0 Mb of data
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805
 89: 
@@ -320334,18 +320687,18 @@
 89:       you might want to increase some nst* mdp options
 89: 
 89:                Core t (s)   Wall t (s)        (%)
-89:        Time:        0.002        0.001      188.9
+89:        Time:        0.002        0.001      188.2
 89:                  (ns/day)    (hour/ns)
-89: Performance:      890.145        0.027
+89: Performance:      975.180        0.025
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision)
+89: 
 89: Reading virtual site types...
 89: Reading virtual site types...
-89: 
-89: 
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (12 ms)
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (30 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30
 89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31
@@ -320353,17 +320706,17 @@
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/32
 89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/32 (0 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/33
-89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/33 (0 ms)
+89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/33 (4 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34
 89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms)
 89: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35
 89: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms)
-89: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (233 ms total)
+89: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (624 ms total)
 89: 
 89: [----------] Global test environment tear-down
-89: [==========] 37 tests from 2 test suites ran. (246 ms total)
+89: [==========] 37 tests from 2 test suites ran. (643 ms total)
 89: [  PASSED  ] 37 tests.
-89/91 Test #89: MdrunVirtualSiteTests ........................   Passed    0.44 sec
+89/91 Test #89: MdrunVirtualSiteTests ........................   Passed    1.01 sec
 test 90
       Start 90: EnsembleHistogramPotentialPlugin.ForceCalc
 
@@ -320382,7 +320735,7 @@
 90: [----------] Global test environment tear-down
 90: [==========] 1 test from 1 test suite ran. (0 ms total)
 90: [  PASSED  ] 1 test.
-90/91 Test #90: EnsembleHistogramPotentialPlugin.ForceCalc ...   Passed    0.06 sec
+90/91 Test #90: EnsembleHistogramPotentialPlugin.ForceCalc ...   Passed    0.11 sec
 test 91
       Start 91: EnsembleBoundingPotentialPlugin.ForceCalc
 
@@ -320401,20 +320754,20 @@
 91: [----------] Global test environment tear-down
 91: [==========] 1 test from 1 test suite ran. (0 ms total)
 91: [  PASSED  ] 1 test.
-91/91 Test #91: EnsembleBoundingPotentialPlugin.ForceCalc ....   Passed    0.07 sec
+91/91 Test #91: EnsembleBoundingPotentialPlugin.ForceCalc ....   Passed    0.10 sec
 
 100% tests passed, 0 tests failed out of 91
 
 Label Time Summary:
-GTest              = 1170.92 sec*proc (87 tests)
-IntegrationTest    = 1093.02 sec*proc (30 tests)
-MpiTest            = 920.56 sec*proc (23 tests)
-QuickGpuTest       =  98.26 sec*proc (20 tests)
-SlowGpuTest        = 1034.42 sec*proc (14 tests)
-SlowTest           =  55.20 sec*proc (13 tests)
-UnitTest           =  22.70 sec*proc (44 tests)
+GTest              = 1684.08 sec*proc (87 tests)
+IntegrationTest    = 1548.17 sec*proc (30 tests)
+MpiTest            = 1266.38 sec*proc (23 tests)
+QuickGpuTest       = 132.86 sec*proc (20 tests)
+SlowGpuTest        = 1525.24 sec*proc (14 tests)
+SlowTest           = 127.72 sec*proc (13 tests)
+UnitTest           =   8.19 sec*proc (44 tests)
 
-Total Test time (real) = 433.05 sec
+Total Test time (real) = 626.96 sec
 touch build-mpi
 dh_testdir
 (mkdir -p build/documentation ; cd build/documentation; \
@@ -320636,8 +320989,8 @@
 -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot
 -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments
 -- Found LATEX: /usr/bin/latex
--- Configuring done (31.4s)
--- Generating done (0.7s)
+-- Configuring done (65.2s)
+-- Generating done (2.5s)
 -- Build files have been written to: /build/reproducible-path/gromacs-2024.4/build/documentation
 /usr/bin/make -j12 manual -C build/documentation
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+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color="
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/errhandler.cpp
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+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/tmpi_malloc.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib/adler32.c
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/lmfit/lmmin.cpp
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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+/usr/bin/make  -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib/adler32.c
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/fp-highres.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/plots/fp-highres.png
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParser.cpp.o -MF CMakeFiles/muparser.dir/src/muParser.cpp.o.d -o CMakeFiles/muparser.dir/src/muParser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParser.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/lmfit/lmmin.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/fp-highres.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/plots/fp-highres.png
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/atomic.cpp
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/compress.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/compress.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/compress.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib/compress.c
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+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/coder.c
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib/inflate.c
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+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/bcast.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/softcore.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/functions/plots/softcore.png
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/gapsys-sc.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/functions/plots/gapsys-sc.png
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib/inftrees.c
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffmem.c
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/topology.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/tng_compress.c
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/tetra-im.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/functions/plots/tetra-im.png
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/trees.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/trees.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/trees.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib/trees.c
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/list.cpp
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+[  0%] Built target lmfit_objlib
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/vsite-4fdn.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/functions/plots/vsite-4fdn.png
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
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 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/awh-invN.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-invN.png
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/awh-pmfs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-pmfs.png
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/type.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/awh-sampleweights.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-sampleweights.png
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/reduce_fast.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/lz77.c
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/gather.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/merge_sort.c
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/awh-traj.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-traj.png
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/compelsetup.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/special/plots/compelsetup.png
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/dumaro.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/special/plots/dumaro.png
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/dumtypes.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/special/plots/dumtypes.png
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib/uncompr.c
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/scatter.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/mtf.c
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/rle.c
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/equipotential.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/special/plots/equipotential.png
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/field.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/special/plots/field.png
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib/zutil.c
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/group.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/gaussians.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/special/plots/gaussians.png
-[  1%] Built target tng_io_zlib
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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-[  1%] Built target scanner
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParser.cpp.o -MF CMakeFiles/muparser.dir/src/muParser.cpp.o.d -o CMakeFiles/muparser.dir/src/muParser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParser.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+[  6%] Built target tng_io_zlib
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/eigensolver.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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+/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/hpr-wheel.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hpr-wheel.png
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 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/sgangle.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/sgangle.pdf
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/numa_malloc.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/docs/conf.cmakein.py -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.18.4 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=4.0.0 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2024.4/admin -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2024.4 -D REQUIRED_CUDA_COMPUTE_CAPABILITY=3.5 -D REQUIRED_CUDA_VERSION=11.0 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2024.4/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Vladimir Basov, Cathrine Bergh, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Joe Jordan, Carsten Kutzner, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletic, Dmitry Morozov, Julien Nabet, Szilard Pall, Andrea Pasquadibisceglie, Michele Pellegrino, Hubert Santuz, Roland Schulz, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermuehle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Paul Bauer, Herman J.C. Berendsen, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Michael Shirts, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2024.4/cmake/gmxConfigureVersionInfo.cmake
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/msdwater.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/msdwater.png
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/conf.py
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/rama.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rama.png
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/once.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/download.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/download.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/rdfO-O.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdfO-O.png
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/rdf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdf.png
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/links.dat /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/links.dat
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/api/gmxlibs.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/api/gmxlibs.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/xtc3.c
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/api/index.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/api/index.rst
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/build-system.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/build-system.rst
-[  3%] Built target thread_mpi
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/change-management.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/change-management.rst
-/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o -MF CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParserBytecode.cpp
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/commitstyle.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/commitstyle.rst
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoption.cpp
-/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/gmx.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/documentation-generation.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/documentation-generation.rst
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/mdrun.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/contribute.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/contribute.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/doxygen.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/doxygen.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/error-handling.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/error-handling.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/formatting.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/formatting.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/gitlab-ci.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/gitlab-ci.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/gmxtree.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/gmxtree.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-image-conversion-timestamp.txt
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/includestyle.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/includestyle.rst
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/index.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/index.rst
-[  7%] Built target sphinx-image-conversion
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/legacymodules.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/infrastructure.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/infrastructure.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/known-issues.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/known-issues.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/language-features.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/language-features.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/naming.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/naming.rst
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractsection.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/overview.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/overview.rst
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/tng_io.c
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/physical_validation.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/physical_validation.rst
-[  7%] Built target linearalgebra
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/nonbonded_bench.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/redmine-states.png /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/redmine-states.png
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/relocatable-binaries.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/relocatable-binaries.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/reportstyle.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/reportstyle.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/style.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/style.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/testutils.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/testutils.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/tools.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/tools.rst
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/code-formatting.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/code-formatting.rst
-[  7%] Built target energyanalysis
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/fragments/doxygen-links.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/fragments/doxygen-links.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/how-to/index.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/how-to/index.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/how-to/beginners.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/how-to/beginners.rst
@@ -320966,11 +321299,21 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2024/major/portability.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2024/major/portability.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2024/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2024/major/miscellaneous.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2024/major/api.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2024/major/api.rst
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/2023.1.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/2023.1.rst
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/2023.2.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/2023.2.rst
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/basicoptions.cpp
+[  7%] Built target energyanalysis
+/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/2023.3.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/2023.3.rst
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color="
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/2023.4.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/2023.4.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/md5.c
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/gmx.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/2023.5.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/2023.5.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/2023.6.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/2023.6.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/major/highlights.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/major/highlights.rst
@@ -320983,6 +321326,7 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/major/portability.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/major/portability.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/major/miscellaneous.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/major/api.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/major/api.rst
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram_reweight_amd.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2022/2022.1.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2022/2022.2.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2022/2022.2.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2022/2022.3.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2022/2022.3.rst
@@ -321008,14 +321352,10 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/2021.1.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/2021.1.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/major/highlights.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/highlights.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/major/features.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/features.rst
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/major/performance.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/performance.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/major/tools.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/tools.rst
-[  7%] Built target gmx_objlib
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/bugs-fixed.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserCallback.cpp.o -MF CMakeFiles/muparser.dir/src/muParserCallback.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParserCallback.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/major/removed-functionality.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/removed-functionality.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoptionmanager.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/deprecated-functionality.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/major/portability.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/portability.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/miscellaneous.rst
@@ -321023,14 +321363,13 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/2020.2.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/2020.2.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/2020.3.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/2020.3.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/2020.4.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/2020.4.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -MF CMakeFiles/muparser.dir/src/muParserDLL.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParserDLL.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/2020.5.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/2020.5.rst
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/legacymodules.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/2020.6.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/2020.6.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/2020.7.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/2020.7.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/highlights.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/highlights.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/features.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/features.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/performance.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/performance.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserError.cpp.o -MF CMakeFiles/muparser.dir/src/muParserError.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserError.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParserError.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/tools.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/tools.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/bugs-fixed.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/removed-functionality.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/removed-functionality.rst
@@ -321038,14 +321377,13 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/portability.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/portability.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/miscellaneous.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/2019.6.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/2019.6.rst
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/2019.5.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/2019.5.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/2019.4.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/2019.4.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/2019.3.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/2019.3.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserInt.cpp.o -MF CMakeFiles/muparser.dir/src/muParserInt.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserInt.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParserInt.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/2019.2.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/2019.2.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/2019.1.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/2019.1.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/highlights.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/highlights.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserTest.cpp.o -MF CMakeFiles/muparser.dir/src/muParserTest.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserTest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParserTest.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/features.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/features.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/performance.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/performance.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/tools.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/tools.rst
@@ -321053,21 +321391,15 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/removed-functionality.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/removed-functionality.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/deprecated-functionality.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/portability.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/portability.rst
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-[  7%] Built target mdrun_objlib
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/miscellaneous.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/options.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2018/2018.7.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2018/2018.7.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2018/2018.6.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2018/2018.6.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2018/2018.5.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2018/2018.5.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -MF CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParserTokenReader.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2018/2018.4.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2018/2018.4.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2018/2018.3.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2018/2018.3.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsassigner.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2018/2018.2.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2018/2018.2.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2018/2018.1.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2018/2018.1.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2018/major/highlights.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2018/major/highlights.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsection.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2018/major/features.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2018/major/features.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2018/major/performance.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2018/major/performance.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2018/major/tools.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2018/major/tools.rst
@@ -321088,14 +321420,11 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2016/major/removed-features.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2016/major/removed-features.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2016/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2016/major/miscellaneous.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/older/index.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/older/index.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsvisitor.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/cmdline.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/cmdline.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/deprecation-policy.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/deprecation-policy.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/environment-variables.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/environment-variables.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar_neuralnetworkcompute.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/faq.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/faq.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/floating-point.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/floating-point.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/timeunitmanager.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/flow.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/flow.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/force-fields.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/force-fields.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/getting-started.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/getting-started.rst
@@ -321118,8 +321447,8 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/nblib/guide-to-writing-MD-programs.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/nblib/guide-to-writing-MD-programs.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/index.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/index.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/preface.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/preface.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/treesupport.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/introduction.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/introduction.rst
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/sparsematrix.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/definitions.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/definitions.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/topologies/topologies.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/topologies/topologies.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/topologies/particle-type.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/topologies/particle-type.rst
@@ -321129,11 +321458,19 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/topologies/pdb2gmx-input-files.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/topologies/pdb2gmx-input-files.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/topologies/topology-file-formats.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/topologies/force-field-organization.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/topologies/force-field-organization.rst
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/file-formats.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/file-formats.rst
+[  7%] Built target linearalgebra
+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/run-parameters.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/run-parameters.rst
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/details.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/details.rst
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/mdrun.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/averages.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/averages.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvaratoms.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/references.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/references.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/GMX_logos/gmx_falcon_blue.png /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/plots/GMX_logos/gmx_falcon_blue.png
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/plotje.png /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/plots/plotje.png
@@ -321141,7 +321478,10 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/algorithms.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/algorithms.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/periodic-boundary-conditions.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/periodic-boundary-conditions.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/group-concept.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/group-concept.rst
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/molecular-dynamics.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/molecular-dynamics.rst
+[  7%] Built target gmx_objlib
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/nonbonded_bench.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/shell-molecular-dynamics.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/shell-molecular-dynamics.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/constraint-algorithms.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/constraint-algorithms.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/simulated-annealing.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/simulated-annealing.rst
@@ -321156,12 +321496,14 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/parallelization-domain-decomp.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/parallelization-domain-decomp.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/functions.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/functions.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/bonded-interactions.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/bonded-interactions.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/force-field.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/force-field.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/free-energy-interactions.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/free-energy-interactions.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/interaction-methods.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/interaction-methods.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/long-range-electrostatics.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/long-range-electrostatics.rst
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/long-range-vdw.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/long-range-vdw.rst
+[  9%] Built target tng_io_obj
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_meta.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/nonbonded-interactions.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/nonbonded-interactions.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/polarization.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/polarization.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/restraints.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/restraints.rst
@@ -321176,6 +321518,7 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/remove-fast-dgf.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/remove-fast-dgf.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/viscosity-calculation.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/viscosity-calculation.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/shearing.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/shearing.rst
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_restraint.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/tabulated-interaction-functions.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/tabulated-interaction-functions.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/qmmm.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/qmmm.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/vmd-imd.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/vmd-imd.rst
@@ -321199,14 +321542,11 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/hydrogen-bonds.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/hydrogen-bonds.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/protein-related.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/protein-related.rst
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/interface-related.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/interface-related.rst
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_abf.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/decomp.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/plots/decomp.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/dih.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/plots/dih.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/drift-all.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/plots/drift-all.pdf
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/f-angle.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/plots/f-angle.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/f-bond.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/plots/f-bond.pdf
-[  9%] Built target tng_io_obj
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/fp-highres.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/plots/fp-highres.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/int-mat.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/plots/int-mat.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/mdpar.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/plots/mdpar.pdf
@@ -321215,20 +321555,22 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/shiftf.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/plots/shiftf.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/dd-cells.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/dd-cells.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/dd-tric.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/dd-tric.pdf
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/flowchart.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/flowchart.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/free1.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/free1.pdf
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_alb.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/free2.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/free2.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/leapfrog.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/leapfrog.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/lincs.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/lincs.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/maxwell.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/maxwell.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/mpmd-pme.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/mpmd-pme.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/nstric.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/nstric.pdf
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_alchlambda.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/par-lincs2.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/par-lincs2.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/pbctric.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/pbctric.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/rhododec.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/rhododec.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/truncoct.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/truncoct.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/verlet-drift.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/verlet-drift.pdf
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_angles.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/angle.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/angle.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/bstretch.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/bstretch.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/chain.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/chain.pdf
@@ -321275,49 +321617,47 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/phipsi.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/phipsi.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/rama.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rama.pdf
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/rdfO-O.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdfO-O.pdf
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/behaviorcollection.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/rdf.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdf.pdf
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram_reweight_amd.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input-rst-timestamp.txt
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_meta.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_restraint.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_alchlambda.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_angles.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoption.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o -MF CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParserBytecode.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+[ 35%] Built target mdrun_objlib
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserCallback.cpp.o -MF CMakeFiles/muparser.dir/src/muParserCallback.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParserCallback.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoptionmanager.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_apath.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -MF CMakeFiles/muparser.dir/src/muParserDLL.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParserDLL.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserError.cpp.o -MF CMakeFiles/muparser.dir/src/muParserError.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserError.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParserError.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_combination.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_coordnums.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-[ 35%] Built target options
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/options.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_distances.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_link_script CMakeFiles/muparser.dir/link.txt --verbose=1
-/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g   -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libmuparser.so.2 -o ../../lib/libmuparser.so.2.3.4 CMakeFiles/muparser.dir/src/muParser.cpp.o CMakeFiles/muparser.dir/src/muParserBase.cpp.o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o CMakeFiles/muparser.dir/src/muParserError.cpp.o CMakeFiles/muparser.dir/src/muParserInt.cpp.o CMakeFiles/muparser.dir/src/muParserTest.cpp.o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o  -Wl,-rpath,"\$ORIGIN/../lib"
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_symlink_library ../../lib/libmuparser.so.2.3.4 ../../lib/libmuparser.so.2 ../../lib/libmuparser.so
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_replicas.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+[ 35%] Built target options
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_system.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_tcl.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_volmaps.cpp
@@ -321329,15 +321669,30 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvartypes.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarvalue.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/nr_jacobi.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_link_script CMakeFiles/muparser.dir/link.txt --verbose=1
+/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g   -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libmuparser.so.2 -o ../../lib/libmuparser.so.2.3.4 CMakeFiles/muparser.dir/src/muParser.cpp.o CMakeFiles/muparser.dir/src/muParserBase.cpp.o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o CMakeFiles/muparser.dir/src/muParserError.cpp.o CMakeFiles/muparser.dir/src/muParserInt.cpp.o CMakeFiles/muparser.dir/src/muParserTest.cpp.o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o  -Wl,-rpath,"\$ORIGIN/../lib"
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_symlink_library ../../lib/libmuparser.so.2.3.4 ../../lib/libmuparser.so.2 ../../lib/libmuparser.so
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+[ 35%] Built target muparser
+/usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color="
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/output.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull_rotation.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-[ 35%] Built target pulling
+[ 38%] Built target colvars_objlib
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+[ 38%] Built target pulling
 /usr/bin/make  -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend
-/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color="
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color="
@@ -321346,20 +321701,18 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidegpuusage.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidesimulationworkload.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/findallgputasks.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 /usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/findallgputasks.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/reportgpuusage.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/resourcedivision.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/taskassignment.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/usergpuids.cpp
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/reportgpuusage.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/checkpointhelper.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/resourcedivision.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/compositesimulatorelement.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/taskassignment.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/computeglobalselement.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-[ 38%] Built target colvars_objlib
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/usergpuids.cpp
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@@ -321369,10 +321722,10 @@
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/modularsimulator.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/mttk.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/nosehooverchains.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/nosehooverchains.cpp
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 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/propagator.cpp
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@@ -321786,6 +322139,7 @@
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 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_covar.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_current.cpp
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_density.cpp
 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_anaeig.cpp: In function 'void project(const char*, const t_topology*, PbcType, real (*)[3], const char*, const char*, const char*, const char*, const char*, int, const char*, gmx_bool, real, int, const t_atoms*, int, int*, gmx_bool, real (*)[3], int, int*, real*, const real*, real (*)[3], int*, real (**)[3], int, int*, gmx_bool, const gmx_output_env_t*)':
 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_anaeig.cpp:841:24: warning: '%s' directive writing up to 4095 bytes into a region of size 4094 [-Wformat-overflow=]
   841 |         sprintf(c, "%%d%s", str2);     /* append '%s' and extention to filename */
@@ -321831,10 +322185,9 @@
       |                                   ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
    32 |                                   __va_arg_pack ());
       |                                   ~~~~~~~~~~~~~~~~~
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_density.cpp
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_densmap.cpp
 At global scope:
 cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_densmap.cpp
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include 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@@ -322240,25 +322593,25 @@
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 cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/status.cpp
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@@ -322335,9 +322688,9 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual && /usr/bin/sphinx-build -q -b latex -w sphinx-latex.log -d /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual/_latex_doctrees -t do_latex /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual
 WARNING: failed to reach any of the inventories with the following issues:
-intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError("<urllib3.connection.HTTPSConnection object at 0xffffae061100>: Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)"))
+intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError("<urllib3.connection.HTTPSConnection object at 0xffffa038b860>: Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)"))
 WARNING: failed to reach any of the inventories with the following issues:
-intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError("<urllib3.connection.HTTPSConnection object at 0xffffad07e450>: Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)"))
+intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError("<urllib3.connection.HTTPSConnection object at 0xffff9ffca570>: Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)"))
 /build/reproducible-path/gromacs-2024.4/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`.
   warnings.warn(
 /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ
@@ -357978,7 +358331,7 @@
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 b>
-Output written on gromacs.pdf (892 pages, 13338419 bytes).
+Output written on gromacs.pdf (892 pages, 13338430 bytes).
 Transcript written on gromacs.log.
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex
 This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex)
@@ -360460,7 +360813,7 @@
 ts/type1/urw/times/utmbi8a.pfb></usr/share/texlive/texmf-dist/fonts/type1/urw/t
 imes/utmr8a.pfb></usr/share/texlive/texmf-dist/fonts/type1/urw/times/utmri8a.pf
 b>
-Output written on gromacs.pdf (901 pages, 13745769 bytes).
+Output written on gromacs.pdf (901 pages, 13745760 bytes).
 Transcript written on gromacs.log.
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex
 This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex)
@@ -362937,7 +363290,7 @@
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 imes/utmr8a.pfb></usr/share/texlive/texmf-dist/fonts/type1/urw/times/utmri8a.pf
 b>
-Output written on gromacs.pdf (901 pages, 13745698 bytes).
+Output written on gromacs.pdf (901 pages, 13745696 bytes).
 Transcript written on gromacs.log.
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 [100%] Built target pdf
@@ -362966,163 +363319,163 @@
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+/usr/bin/make  -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color="
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
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-/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build
+/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'.
+make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'.
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-[ 12%] Built target linearalgebra
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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-/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build
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-[ 12%] Built target energyanalysis
-/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend
-[ 38%] Built target sphinx-input-rst
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+[ 12%] Built target colvars_objlib
+[ 12%] Built target linearalgebra
+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build
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-[ 38%] Built target gmx_objlib
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color="
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+[ 12%] Built target mdrun_objlib
+[ 12%] Built target gmx_objlib
+[ 12%] Built target energyanalysis
+[ 38%] Built target sphinx-input-rst
+[ 38%] Built target options
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend
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 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend
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-[ 38%] Built target mdrun_objlib
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+[ 38%] Built target taskassignment
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@@ -363137,8 +363490,8 @@
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 /usr/bin/make  -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color="
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
@@ -363147,12 +363500,12 @@
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+[ 98%] Built target gmx
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 /usr/bin/make  -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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-[ 98%] Built target gmx
 [100%] Built target gmxapi
 /usr/bin/make  -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
@@ -363189,9 +363542,9 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /build/reproducible-path/gromacs-2024.4/build/documentation/docs/_man_doctrees -t do_man /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.4/build/documentation/docs/man
 WARNING: failed to reach any of the inventories with the following issues:
-intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError("<urllib3.connection.HTTPSConnection object at 0xffff95c472c0>: Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)"))
+intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError("<urllib3.connection.HTTPSConnection object at 0xffff9f92c590>: Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)"))
 WARNING: failed to reach any of the inventories with the following issues:
-intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError("<urllib3.connection.HTTPSConnection object at 0xffff959f44a0>: Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)"))
+intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError("<urllib3.connection.HTTPSConnection object at 0xffff9f92c8c0>: Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)"))
 /build/reproducible-path/gromacs-2024.4/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`.
   warnings.warn(
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
@@ -363212,197 +363565,197 @@
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 /usr/bin/make  -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend
+/usr/bin/make  -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color="
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 /usr/bin/make  -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build
-/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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-/usr/bin/make  -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-[  4%] Built target sphinx-image-conversion
-/usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build
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+cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake
+/usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build
+/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color="
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+[  4%] Built target sphinx-image-conversion
+[  4%] Built target scanner
+/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend
+[  4%] Built target release-version-info
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 /usr/bin/make  -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend
-[  7%] Built target release-version-info
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color="
+[  7%] Built target tng_io_obj
+/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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-[  9%] Built target tng_io_zlib
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/muparser /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color="
-cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color="
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/muparser /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color="
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+make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'.
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+/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build
+/usr/bin/make  -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build
+[  9%] Built target tng_io_zlib
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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-make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'.
+make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'.
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'.
+make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'.
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-/usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend
+/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend
 [ 12%] Built target colvars_objlib
-[ 12%] Built target linearalgebra
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend
+[ 12%] Built target muparser
+/usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color="
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 /usr/bin/make  -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend
-[ 12%] Built target options
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
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 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color="
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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+/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend
+make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color="
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+/usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'.
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+/usr/bin/make  -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'.
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+/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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-make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'.
+make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'.
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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+make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'.
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-make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'.
+[ 12%] Built target linearalgebra
+[ 12%] Built target options
+[ 12%] Built target energyanalysis
+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend
+[ 38%] Built target sphinx-input-rst
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend
+[ 38%] Built target gmx_objlib
+/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color="
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-/usr/bin/make  -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build
+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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-[ 12%] Built target energyanalysis
-make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'.
+make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'.
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 /usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/doxygen-source-timestamp.txt
-[ 12%] Built target gmx_objlib
-/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2024.4/cmake/gmxConfigureVersionInfo.cmake
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-[ 12%] Built target mdrun_objlib
+[ 38%] Built target mdrun_objlib
 /usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend
-[ 38%] Built target sphinx-input-rst
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color="
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version
 [ 38%] Built target doxygen-source-timestamp
-/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2024.4/cmake/gmxConfigureVersionInfo.cmake
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 /usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build
+[ 38%] Built target doxygen-version
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'.
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version
+/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend
 [ 38%] Built target pulling
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color="
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-/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color="
-[ 38%] Built target doxygen-version
-/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build
+/usr/bin/make  -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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-/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake
+/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build
 [ 38%] Built target taskassignment
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs
-[ 40%] Built target modularsimulator
-/usr/bin/make  -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake
+make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings.
 Running Doxygen...
+[ 40%] Built target modularsimulator
+/usr/bin/make  -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend
 warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete.
          To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u"
 warning: Tag 'CLASS_DIAGRAMS' at line 15 of file 'Doxyfile-xml' has become obsolete.
@@ -363416,26 +363769,26 @@
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 /usr/bin/make  -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color="
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 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
+/usr/bin/make  -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build
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 [100%] Built target gmxapi
 /usr/bin/make  -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend
+[100%] Built target gmx
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color="
-[100%] Built target gmx
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 /usr/bin/make  -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
@@ -363486,9 +363839,9 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2024.4/build/documentation/docs/_html_doctrees -t do_html /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.4/build/documentation/docs/html
 WARNING: failed to reach any of the inventories with the following issues:
-intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError("<urllib3.connection.HTTPSConnection object at 0xffffaff552e0>: Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)"))
+intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError("<urllib3.connection.HTTPSConnection object at 0xffffabf2e870>: Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)"))
 WARNING: failed to reach any of the inventories with the following issues:
-intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError("<urllib3.connection.HTTPSConnection object at 0xffffafcb9af0>: Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)"))
+intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError("<urllib3.connection.HTTPSConnection object at 0xffffab959910>: Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)"))
 /build/reproducible-path/gromacs-2024.4/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`.
   warnings.warn(
 The following warnings were produced by Doxygen:
@@ -363737,31 +364090,31 @@
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 [100%] Built target doxygen-xml
 /usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/depend
+/usr/bin/make  -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-user.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/dep-graphs-dot.dir/DependInfo.cmake "--color="
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
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-cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs
 /usr/bin/make  -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2024.4/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2024.4 -B /build/reproducible-path/gromacs-2024.4/build/documentation -o /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake
+NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings.
+Running Doxygen...
 /build/reproducible-path/gromacs-2024.4/docs/doxygen/doxygenxml.py:35: SyntaxWarning: invalid escape sequence '\l'
   """Doxygen XML output parser.
 /build/reproducible-path/gromacs-2024.4/docs/doxygen/doxygenxml.py:349: SyntaxWarning: invalid escape sequence '\i'
   self, "\internal does not cover whole documentation"
 /build/reproducible-path/gromacs-2024.4/docs/doxygen/doxygenxml.py:356: SyntaxWarning: invalid escape sequence '\l'
   self, "\libinternal should not be used inside \internal"
-NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings.
-Running Doxygen...
-Scanning source tree...
 warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete.
          To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u"
+Scanning source tree...
 Reading source files...
 Reading Doxygen XML files...
 Writing graphs...
@@ -363769,8 +364122,8 @@
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 [100%] Built target dep-graphs-dot
 /usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/depend
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 /usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-full.dir/DependInfo.cmake "--color="
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake "--color="
@@ -363778,18 +364131,18 @@
 /usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs
-cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake
-NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings.
-Running Doxygen...
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 /usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation'
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs
-warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete.
-         To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u"
+cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake
 cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake
 NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings.
 Running Doxygen...
+NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings.
+Running Doxygen...
+warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete.
+         To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u"
 warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete.
          To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u"
 libpath/shortest.c:324: triangulation failed
@@ -367119,18 +367472,15 @@
 make[2]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 /usr/bin/make  -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-/usr/bin/make  -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 /usr/bin/make  -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color="
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'.
@@ -367140,58 +367490,55 @@
 cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 /usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build
-make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'.
+/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'.
+make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'.
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build
+[  0%] Built target release-version-info
 [  2%] Built target thread_mpi
 /usr/bin/make  -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'.
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend
-[  4%] Built target tng_io_obj
-[  4%] Built target release-version-info
 /usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend
+[  4%] Built target tng_io_obj
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+/usr/bin/make  -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-/usr/bin/make  -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build
+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
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-make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'.
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+make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'.
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[  4%] Built target lmfit_objlib
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+/usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend
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-make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'.
+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
+[  4%] Built target lmfit_objlib
+/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend
-cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-[  4%] Built target linearalgebra
 /usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
-[  8%] Built target colvars_objlib
+make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'.
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
@@ -367200,35 +367547,41 @@
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-/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'.
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[  8%] Built target colvars_objlib
+[  8%] Built target linearalgebra
+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend
 [  8%] Built target options
-[  8%] Built target energyanalysis
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend
+[  8%] Built target energyanalysis
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color="
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color="
-[  8%] Built target mdrun_objlib
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'.
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+/usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build
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+[  8%] Built target mdrun_objlib
 [  8%] Built target gmx_objlib
 [  8%] Built target pulling
 /usr/bin/make  -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend
+/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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@@ -367255,79 +367608,79 @@
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color="
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color="
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color="
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[ 95%] Built target gmxapi
+/usr/bin/make  -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-[ 95%] Built target gmxapi
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'.
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[ 95%] Built target gmx
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-/usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend
+[ 97%] Built target nblib
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color="
-[ 97%] Built target nblib
 /usr/bin/make  -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
-[ 97%] Built target gmx
 cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color="
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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-[100%] Built target gmxapi_extension_resources
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+/usr/bin/make  -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build
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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+[100%] Built target gmxapi_extension_resources
+/usr/bin/make  -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build
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-[100%] Built target argon-forces-integration
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
+make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'.
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
 [100%] Built target methane-water-integration
+[100%] Built target _gmxapi
+/usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend
+[100%] Built target argon-forces-integration
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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+make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'.
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi'
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@@ -367994,111 +368347,111 @@
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-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color="
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
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+/usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build
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+[  0%] Built target scanner
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build
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+make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'.
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+make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'.
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+[  4%] Built target tng_io_obj
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-[  6%] Built target linearalgebra
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
+[  4%] Built target lmfit_objlib
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+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color="
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
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+make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'.
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+[  6%] Built target linearalgebra
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
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+make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'.
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp'
+/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build
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-[ 12%] Built target energyanalysis
+make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'.
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+[  6%] Built target energyanalysis
+[  8%] Built target options
+[ 12%] Built target colvars_objlib
+/usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend
+[ 12%] Built target mdrun_objlib
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-[ 12%] Built target mdrun_objlib
+[ 12%] Built target gmx_objlib
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color="
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-[  7%] Built target lmfit_objlib
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic'
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+[ 16%] Built target taskassignment
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color="
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color="
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 /usr/bin/make  -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-/usr/bin/make  -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build
+/usr/bin/make  -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
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-/usr/bin/make  -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'.
+make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'.
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+/usr/bin/make  -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
-make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'.
+make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'.
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 [ 94%] Built target gmxapi
-[ 96%] Built target nblib
+[ 96%] Built target gmx
+[ 98%] Built target nblib
 /usr/bin/make  -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend
-[ 98%] Built target gmx
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend
@@ -369920,10 +370273,10 @@
 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color="
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 /usr/bin/make  -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'.
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 /usr/bin/make  -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp'
 make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'.
@@ -370595,7 +370948,7 @@
 Now scanning "/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc", found 23450 files.
 Now have 23450 files in total.
 Removed 0 files due to nonunique device and inode.
-Total size is 376902053 bytes or 359 MiB
+Total size is 376897783 bytes or 359 MiB
 Removed 7953 files due to unique sizes from list. 15497 files left.
 Now eliminating candidates based on first bytes: removed 3350 files from list. 12147 files left.
 Now eliminating candidates based on last bytes: removed 1749 files from list. 10398 files left.
@@ -378907,14 +379260,14 @@
 dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined
 dh_md5sums -a
 dh_builddeb -a
-dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2024.4-1_arm64.deb'.
+dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2024.4-1_arm64.deb'.
+dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2024.4-1_arm64.deb'.
 dpkg-deb: building package 'gromacs' in '../gromacs_2024.4-1_arm64.deb'.
-dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2024.4-1_arm64.deb'.
 dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2024.4-1_arm64.deb'.
-dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2024.4-1_arm64.deb'.
 dpkg-deb: building package 'libgromacs9-dbgsym' in '../libgromacs9-dbgsym_2024.4-1_arm64.deb'.
-dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2024.4-1_arm64.deb'.
+dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2024.4-1_arm64.deb'.
 dpkg-deb: building package 'libgromacs9' in '../libgromacs9_2024.4-1_arm64.deb'.
+dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2024.4-1_arm64.deb'.
  dpkg-genbuildinfo --build=binary -O../gromacs_2024.4-1_arm64.buildinfo
  dpkg-genchanges --build=binary -O../gromacs_2024.4-1_arm64.changes
 dpkg-genchanges: info: binary-only upload (no source code included)
@@ -378922,12 +379275,14 @@
 dpkg-buildpackage: info: binary-only upload (no source included)
 dpkg-genchanges: info: including full source code in upload
 I: copying local configuration
+I: user script /srv/workspace/pbuilder/1405480/tmp/hooks/B01_cleanup starting
+I: user script /srv/workspace/pbuilder/1405480/tmp/hooks/B01_cleanup finished
 I: unmounting dev/ptmx filesystem
 I: unmounting dev/pts filesystem
 I: unmounting dev/shm filesystem
 I: unmounting proc filesystem
 I: unmounting sys filesystem
 I: cleaning the build env 
-I: removing directory /srv/workspace/pbuilder/267062 and its subdirectories
-I: Current time: Wed Dec  4 22:55:32 -12 2024
-I: pbuilder-time-stamp: 1733396132
+I: removing directory /srv/workspace/pbuilder/1405480 and its subdirectories
+I: Current time: Fri Dec  6 02:48:16 +14 2024
+I: pbuilder-time-stamp: 1733402896